MMsINC Database Search


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MMsINC code: MMs01183738

Type: Ionized
Formula: C₂₀H₃₁N₄O+

SMILES:

O1CC[NH+](CC1)CCNCc1nccn1Cc1c(cc(cc1C)C)C

InChI:

InChI=1/C20H30N4O/c1-16-12-17(2)19(18(3)13-16)15-24-7-5-22-20(24)14-21-4-6-23-8-10-25-11-9-23/h5,7,12-13,21H,4,6,8-11,14-15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7452 kcal/mol

Physical Properties
Molecular Weight: 343.495 g/mol	logS: -2.81007	SlogP: 1.39416	Reactive groups: 0

Topological Properties
Globularity: 0.0973626	Sterimol/B1: 2.40612	Sterimol/B2: 3.58355	Sterimol/B3: 4.98295
Sterimol/B4: 8.84303	Sterimol/L: 16.7337

Surface and Volume Properties
Accessible surface: 641.46	Positive charged surface: 505.772	Negative charged surface: 135.688	Volume: 369.5
Hydrophobic surface: 553.443	Hydrophilic surface: 88.017

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: 1

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Parent related molecule:

MMs01183737
COMGENEX-ZINC06688732