MMsINC Database Search


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MMsINC code: MMs03200237

Type: Neutral
Formula: C₂₁H₂₀ClNO

SMILES:

Clc1ccc(cc1)C(O)(CNCc1ccccc1)c1ccccc1

InChI:

InChI=1/C21H20ClNO/c22-20-13-11-19(12-14-20)21(24,18-9-5-2-6-10-18)16-23-15-17-7-3-1-4-8-17/h1-14,23-24H,15-16H2/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.511 kcal/mol

Physical Properties
Molecular Weight: 337.85 g/mol	logS: -5.19293	SlogP: 4.9436	Reactive groups: 0

Topological Properties
Globularity: 0.136628	Sterimol/B1: 3.35869	Sterimol/B2: 3.84123	Sterimol/B3: 4.27885
Sterimol/B4: 6.58499	Sterimol/L: 17.4016

Surface and Volume Properties
Accessible surface: 604.315	Positive charged surface: 313.98	Negative charged surface: 290.335	Volume: 335
Hydrophobic surface: 563.589	Hydrophilic surface: 40.726

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.