MMsINC Database Search


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MMsINC code: MMs00985835

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(NCCCc1ccccc1)c1n(nc(c1)C)-c1ccccc1

InChI:

InChI=1/C20H21N3O/c1-16-15-19(23(22-16)18-12-6-3-7-13-18)20(24)21-14-8-11-17-9-4-2-5-10-17/h2-7,9-10,12-13,15H,8,11,14H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2943 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -4.18237	SlogP: 3.54329	Reactive groups: 0

Topological Properties
Globularity: 0.0446441	Sterimol/B1: 1.969	Sterimol/B2: 3.36473	Sterimol/B3: 4.00673
Sterimol/B4: 9.76026	Sterimol/L: 18.2832

Surface and Volume Properties
Accessible surface: 623.071	Positive charged surface: 374.96	Negative charged surface: 248.112	Volume: 328.75
Hydrophobic surface: 575.257	Hydrophilic surface: 47.814

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