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OTAVA-ZINC06143427

MMsINC code: MMs02605796

Type: Ionized
Formula: C₃₀H₃₅N₄O+

SMILES:

Oc1c2cc(N(C)C)ccc2nc(C)c1CN1CC[NH+](CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C30H34N4O/c1-22-27(30(35)26-20-25(32(2)3)14-15-28(26)31-22)21-33-16-18-34(19-17-33)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,20,29H,16-19,21H2,1-3H3,(H,31,35)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.716 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 467.637 g/mol	logS: -5.28186	SlogP: 4.16682	Reactive groups: 0

Topological Properties
Globularity: 0.0779723	Sterimol/B1: 2.28398	Sterimol/B2: 2.94053	Sterimol/B3: 5.58358
Sterimol/B4: 10.8115	Sterimol/L: 20.988

Surface and Volume Properties
Accessible surface: 800.046	Positive charged surface: 569.899	Negative charged surface: 224.984	Volume: 491.375
Hydrophobic surface: 737.679	Hydrophilic surface: 62.367

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Parent related molecule:

MMs02605795
OTAVA-ZINC06143427