MMsINC Database Search


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MMsINC code: MMs00610526

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

O=C(Nc1nc(ccn1)C)CC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H19N3O/c1-15-12-13-21-20(22-15)23-19(24)14-18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-13,18H,14H2,1H3,(H,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.479 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -4.75871	SlogP: 3.94572	Reactive groups: 0

Topological Properties
Globularity: 0.104341	Sterimol/B1: 2.67898	Sterimol/B2: 3.61525	Sterimol/B3: 4.67567
Sterimol/B4: 7.63453	Sterimol/L: 16.871

Surface and Volume Properties
Accessible surface: 586.869	Positive charged surface: 377.454	Negative charged surface: 209.415	Volume: 320.75
Hydrophobic surface: 524.625	Hydrophilic surface: 62.244

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: no related molecules available.