MMsINC Database Search


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MMsINC code: MMs03117471

Type: Neutral
Formula: C₂₀H₃₀N₂O₂

SMILES:

O=C(Nc1cc2CCCc2cc1)C(NC(=O)CCCC)C(CC)C

InChI:

InChI=1/C20H30N2O2/c1-4-6-10-18(23)22-19(14(3)5-2)20(24)21-17-12-11-15-8-7-9-16(15)13-17/h11-14,19H,4-10H2,1-3H3,(H,21,24)(H,22,23)/t14-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7796 kcal/mol

Physical Properties
Molecular Weight: 330.472 g/mol	logS: -5.6061	SlogP: 3.83484	Reactive groups: 0

Topological Properties
Globularity: 0.0749848	Sterimol/B1: 2.60278	Sterimol/B2: 3.41872	Sterimol/B3: 4.58342
Sterimol/B4: 7.03689	Sterimol/L: 19.757

Surface and Volume Properties
Accessible surface: 638.702	Positive charged surface: 459.196	Negative charged surface: 179.506	Volume: 349.625
Hydrophobic surface: 523.185	Hydrophilic surface: 115.517

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.