MMsINC Database Search


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MMsINC code: MMs00160289

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₃

SMILES:

Clc1cc(NC(=O)C2CCN(CC2)C(=O)c2ccccc2)ccc1OC

InChI:

InChI=1/C20H21ClN2O3/c1-26-18-8-7-16(13-17(18)21)22-19(24)14-9-11-23(12-10-14)20(25)15-5-3-2-4-6-15/h2-8,13-14H,9-12H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.027 kcal/mol

Physical Properties
Molecular Weight: 372.852 g/mol	logS: -4.51498	SlogP: 3.8395	Reactive groups: 0

Topological Properties
Globularity: 0.0950493	Sterimol/B1: 2.67364	Sterimol/B2: 3.53746	Sterimol/B3: 6.18692
Sterimol/B4: 6.3042	Sterimol/L: 18.0932

Surface and Volume Properties
Accessible surface: 636.613	Positive charged surface: 392.42	Negative charged surface: 244.194	Volume: 347.375
Hydrophobic surface: 565.835	Hydrophilic surface: 70.778

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: no related molecules available.