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CHEMDIV-ZINC07000364

MMsINC code: MMs01069248

Type: Ionized
Formula: C₂₄H₂₉N₄O+

SMILES:

O=C(Nc1ccccc1C)c1cnn(c1C1CC[NH2+]CC1)-c1cc(C)c(cc1)C

InChI:

InChI=1/C24H28N4O/c1-16-8-9-20(14-18(16)3)28-23(19-10-12-25-13-11-19)21(15-26-28)24(29)27-22-7-5-4-6-17(22)2/h4-9,14-15,19,25H,10-13H2,1-3H3,(H,27,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2483 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 389.523 g/mol	logS: -4.97453	SlogP: 3.49066	Reactive groups: 0

Topological Properties
Globularity: 0.0568868	Sterimol/B1: 2.24635	Sterimol/B2: 2.7672	Sterimol/B3: 4.34699
Sterimol/B4: 9.41244	Sterimol/L: 19.0417

Surface and Volume Properties
Accessible surface: 678.581	Positive charged surface: 463.815	Negative charged surface: 214.766	Volume: 403.75
Hydrophobic surface: 616.639	Hydrophilic surface: 61.942

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1

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Parent related molecule:

MMs01069247
CHEMDIV-ZINC07000364