MMsINC Database Search


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MMsINC code: MMs01152948

Type: Neutral
Formula: C₂₁H₂₁ClN₂O

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCCC)-c1ccccc1

InChI:

InChI=1/C21H21ClN2O/c1-3-13-23-21(25)19-14-20(16-9-11-17(22)12-10-16)24(15(19)2)18-7-5-4-6-8-18/h4-12,14H,3,13H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4957 kcal/mol

Physical Properties
Molecular Weight: 352.865 g/mol	logS: -5.66394	SlogP: 5.24592	Reactive groups: 0

Topological Properties
Globularity: 0.0400718	Sterimol/B1: 3.26354	Sterimol/B2: 3.63486	Sterimol/B3: 5.31276
Sterimol/B4: 6.89586	Sterimol/L: 16.862

Surface and Volume Properties
Accessible surface: 622.833	Positive charged surface: 351.376	Negative charged surface: 271.456	Volume: 347.625
Hydrophobic surface: 553.893	Hydrophilic surface: 68.94

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