MMsINC Database Search


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MMsINC code: MMs00911114

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(NC(CCc1ccccc1)C)c1n(nc(c1)C)-c1ccccc1

InChI:

InChI=1/C21H23N3O/c1-16(13-14-18-9-5-3-6-10-18)22-21(25)20-15-17(2)23-24(20)19-11-7-4-8-12-19/h3-12,15-16H,13-14H2,1-2H3,(H,22,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9589 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -4.50958	SlogP: 3.93179	Reactive groups: 0

Topological Properties
Globularity: 0.0810874	Sterimol/B1: 1.969	Sterimol/B2: 3.84968	Sterimol/B3: 4.63425
Sterimol/B4: 9.27307	Sterimol/L: 17.3837

Surface and Volume Properties
Accessible surface: 638.883	Positive charged surface: 370.728	Negative charged surface: 268.155	Volume: 346
Hydrophobic surface: 580.283	Hydrophilic surface: 58.6

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.