MMsINC Database Search


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MMsINC code: MMs02609289

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O=C1N(C)C(=O)N(Cc2cc(cc(c2)C)C)C(NCc2ccccc2)=C1

InChI:

InChI=1/C21H23N3O2/c1-15-9-16(2)11-18(10-15)14-24-19(12-20(25)23(3)21(24)26)22-13-17-7-5-4-6-8-17/h4-12,22H,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4531 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -4.80641	SlogP: 3.86144	Reactive groups: 0

Topological Properties
Globularity: 0.094148	Sterimol/B1: 2.35991	Sterimol/B2: 2.58513	Sterimol/B3: 5.10733
Sterimol/B4: 10.3418	Sterimol/L: 16.5623

Surface and Volume Properties
Accessible surface: 624.876	Positive charged surface: 396.049	Negative charged surface: 228.827	Volume: 350.125
Hydrophobic surface: 537.152	Hydrophilic surface: 87.724

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.