MMsINC Database Search


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MMsINC code: MMs02476581

Type: Neutral
Formula: C₂₀H₂₅NO₂

SMILES:

O(C(=O)c1ccccc1)C(CCc1ccccc1)CCN(C)C

InChI:

InChI=1/C20H25NO2/c1-21(2)16-15-19(14-13-17-9-5-3-6-10-17)23-20(22)18-11-7-4-8-12-18/h3-12,19H,13-16H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4315 kcal/mol

Physical Properties
Molecular Weight: 311.425 g/mol	logS: -3.89741	SlogP: 3.79647	Reactive groups: 0

Topological Properties
Globularity: 0.0792278	Sterimol/B1: 2.82764	Sterimol/B2: 3.6341	Sterimol/B3: 3.93199
Sterimol/B4: 10.079	Sterimol/L: 15.2241

Surface and Volume Properties
Accessible surface: 614.294	Positive charged surface: 422.08	Negative charged surface: 192.214	Volume: 335.5
Hydrophobic surface: 593.859	Hydrophilic surface: 20.435

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02476582
NCID-ZINC05573050