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MMsINC code: MMs01185597

Type: Ionized
Formula: C₂₁H₃₁N₄O₃+

SMILES:

O1CC[NH+](CC1)CCN(Cc1nccn1Cc1cc(OC)ccc1)C(=O)CC

InChI:

InChI=1/C21H30N4O3/c1-3-21(26)25(10-9-23-11-13-28-14-12-23)17-20-22-7-8-24(20)16-18-5-4-6-19(15-18)27-2/h4-8,15H,3,9-14,16-17H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.735 kcal/mol

Physical Properties
Molecular Weight: 387.504 g/mol	logS: -1.94746	SlogP: 1.1265	Reactive groups: 0

Topological Properties
Globularity: 0.202867	Sterimol/B1: 2.21082	Sterimol/B2: 2.58063	Sterimol/B3: 7.4836
Sterimol/B4: 10.7592	Sterimol/L: 16.1679

Surface and Volume Properties
Accessible surface: 706.114	Positive charged surface: 562.474	Negative charged surface: 143.64	Volume: 400.5
Hydrophobic surface: 584.462	Hydrophilic surface: 121.652

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs01185595
COMGENEX-ZINC06690292