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MMsINC code: MMs01206643

Type: Neutral
Formula: C₁₅H₂₀N₄O

SMILES:

O=C(NCCN(C)C)c1cnn(C)c1-c1ccccc1

InChI:

InChI=1/C15H20N4O/c1-18(2)10-9-16-15(20)13-11-17-19(3)14(13)12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0836 kcal/mol

Physical Properties
Molecular Weight: 272.352 g/mol	logS: -2.15413	SlogP: 1.7377	Reactive groups: 0

Topological Properties
Globularity: 0.0433454	Sterimol/B1: 2.81064	Sterimol/B2: 3.18206	Sterimol/B3: 3.32355
Sterimol/B4: 7.68449	Sterimol/L: 15.3699

Surface and Volume Properties
Accessible surface: 538.159	Positive charged surface: 417.789	Negative charged surface: 120.37	Volume: 280.5
Hydrophobic surface: 480.042	Hydrophilic surface: 58.117

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs01206644
COMGENEX-ZINC06774585