MMsINC Database Search


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MMsINC code: MMs01152913

Type: Neutral
Formula: C₂₄H₂₇ClN₂O

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCCC(C)C)-c1ccc(cc1)C

InChI:

InChI=1/C24H27ClN2O/c1-16(2)13-14-26-24(28)22-15-23(19-7-9-20(25)10-8-19)27(18(22)4)21-11-5-17(3)6-12-21/h5-12,15-16H,13-14H2,1-4H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9288 kcal/mol

Physical Properties
Molecular Weight: 394.946 g/mol	logS: -7.1683	SlogP: 6.19044	Reactive groups: 0

Topological Properties
Globularity: 0.0315682	Sterimol/B1: 2.84685	Sterimol/B2: 3.3908	Sterimol/B3: 3.4406
Sterimol/B4: 9.75374	Sterimol/L: 19.4666

Surface and Volume Properties
Accessible surface: 704.772	Positive charged surface: 409.909	Negative charged surface: 294.863	Volume: 399.875
Hydrophobic surface: 617.915	Hydrophilic surface: 86.857

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.