MMsINC Database Search


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MMsINC code: MMs02269539

Type: Neutral
Formula: C₂₁H₂₃NO₂

SMILES:

O=C(CC1NC(CCC1)CC(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H23NO2/c23-20(16-8-3-1-4-9-16)14-18-12-7-13-19(22-18)15-21(24)17-10-5-2-6-11-17/h1-6,8-11,18-19,22H,7,12-15H2/t18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4263 kcal/mol

Physical Properties
Molecular Weight: 321.42 g/mol	logS: -4.07397	SlogP: 4.0431	Reactive groups: 0

Topological Properties
Globularity: 0.0957403	Sterimol/B1: 3.60157	Sterimol/B2: 3.94542	Sterimol/B3: 4.38535
Sterimol/B4: 8.00339	Sterimol/L: 14.7937

Surface and Volume Properties
Accessible surface: 580.642	Positive charged surface: 362.703	Negative charged surface: 217.939	Volume: 328.875
Hydrophobic surface: 540.881	Hydrophilic surface: 39.761

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

MMs02269540
NCID-ZINC01621672