MMsINC Database Search


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MMsINC code: MMs02165381

Type: Neutral
Formula: C₂₁H₂₉NO

SMILES:

OC(C(CN(Cc1ccccc1)Cc1ccccc1)(C)C)(C)C

InChI:

InChI=1/C21H29NO/c1-20(2,21(3,4)23)17-22(15-18-11-7-5-8-12-18)16-19-13-9-6-10-14-19/h5-14,23H,15-17H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=291.719 kcal/mol

Physical Properties
Molecular Weight: 311.469 g/mol	logS: -4.08142	SlogP: 5.0187	Reactive groups: 0

Topological Properties
Globularity: 0.19522	Sterimol/B1: 2.18824	Sterimol/B2: 4.51785	Sterimol/B3: 5.34125
Sterimol/B4: 7.16289	Sterimol/L: 14.2108

Surface and Volume Properties
Accessible surface: 544.994	Positive charged surface: 332.12	Negative charged surface: 212.875	Volume: 331.25
Hydrophobic surface: 457.318	Hydrophilic surface: 87.676

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02165382
MAYBRIDGE-ZINC04322007