MMsINC Database Search


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MMsINC code: MMs00726988

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O=C(N1CCCc2c1cccc2)c1ccc(NC(=O)CCCC)cc1

InChI:

InChI=1/C21H24N2O2/c1-2-3-10-20(24)22-18-13-11-17(12-14-18)21(25)23-15-6-8-16-7-4-5-9-19(16)23/h4-5,7,9,11-14H,2-3,6,8,10,15H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.779 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -5.07618	SlogP: 4.40827	Reactive groups: 0

Topological Properties
Globularity: 0.0404466	Sterimol/B1: 2.48325	Sterimol/B2: 3.05148	Sterimol/B3: 4.90205
Sterimol/B4: 6.2468	Sterimol/L: 20.5051

Surface and Volume Properties
Accessible surface: 626.694	Positive charged surface: 420.458	Negative charged surface: 206.237	Volume: 338.125
Hydrophobic surface: 535.403	Hydrophilic surface: 91.291

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.