MMsINC Database Search


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MMsINC code: MMs01072714

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C(NC1CCCCC1NC(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H22N2O2/c23-19(15-9-3-1-4-10-15)21-17-13-7-8-14-18(17)22-20(24)16-11-5-2-6-12-16/h1-6,9-12,17-18H,7-8,13-14H2,(H,21,23)(H,22,24)/t17-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.765 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.4274	SlogP: 3.1576	Reactive groups: 0

Topological Properties
Globularity: 0.116676	Sterimol/B1: 2.27135	Sterimol/B2: 3.25276	Sterimol/B3: 4.89224
Sterimol/B4: 9.19637	Sterimol/L: 15.1199

Surface and Volume Properties
Accessible surface: 591.801	Positive charged surface: 340.299	Negative charged surface: 251.502	Volume: 324.125
Hydrophobic surface: 533.378	Hydrophilic surface: 58.423

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

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.