MMsINC Database Search


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MMsINC code: MMs02155166

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₂

SMILES:

Clc1ccc(Oc2ncccc2NC(=O)c2ccc(cc2)CCC)cc1

InChI:

InChI=1/C21H19ClN2O2/c1-2-4-15-6-8-16(9-7-15)20(25)24-19-5-3-14-23-21(19)26-18-12-10-17(22)11-13-18/h3,5-14H,2,4H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.723 kcal/mol

Physical Properties
Molecular Weight: 366.848 g/mol	logS: -6.42935	SlogP: 5.73207	Reactive groups: 0

Topological Properties
Globularity: 0.0351134	Sterimol/B1: 2.62515	Sterimol/B2: 4.06928	Sterimol/B3: 4.15439
Sterimol/B4: 7.37588	Sterimol/L: 19.9369

Surface and Volume Properties
Accessible surface: 659.241	Positive charged surface: 372.85	Negative charged surface: 286.39	Volume: 349.75
Hydrophobic surface: 592.567	Hydrophilic surface: 66.674

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: no related molecules available.