MMsINC Database Search


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MMsINC code: MMs00113229

Type: Neutral
Formula: C₂₀H₃₂N₂O₂

SMILES:

O(CC)c1ccccc1CN1CCC(CC1)C(=O)NCCC(C)C

InChI:

InChI=1/C20H32N2O2/c1-4-24-19-8-6-5-7-18(19)15-22-13-10-17(11-14-22)20(23)21-12-9-16(2)3/h5-8,16-17H,4,9-15H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6786 kcal/mol

Physical Properties
Molecular Weight: 332.488 g/mol	logS: -3.67477	SlogP: 3.726	Reactive groups: 0

Topological Properties
Globularity: 0.113092	Sterimol/B1: 2.08239	Sterimol/B2: 3.19287	Sterimol/B3: 5.83326
Sterimol/B4: 8.91411	Sterimol/L: 17.8442

Surface and Volume Properties
Accessible surface: 658.272	Positive charged surface: 496.542	Negative charged surface: 161.73	Volume: 358.375
Hydrophobic surface: 549.571	Hydrophilic surface: 108.701

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00113230
ASINEX-ZINC00299625