MMsINC Database Search


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MMsINC code: MMs01175613

Type: Neutral
Formula: C₂₄H₂₇ClN₂O₂

SMILES:

Clc1cc(ccc1)Cn1cccc1CN(C(=O)CCc1ccccc1)CCOC

InChI:

InChI=1/C24H27ClN2O2/c1-29-16-15-27(24(28)13-12-20-7-3-2-4-8-20)19-23-11-6-14-26(23)18-21-9-5-10-22(25)17-21/h2-11,14,17H,12-13,15-16,18-19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0357 kcal/mol

Physical Properties
Molecular Weight: 410.945 g/mol	logS: -4.27129	SlogP: 5.33037	Reactive groups: 0

Topological Properties
Globularity: 0.0641323	Sterimol/B1: 2.03863	Sterimol/B2: 3.61196	Sterimol/B3: 3.74776
Sterimol/B4: 9.31107	Sterimol/L: 19.5422

Surface and Volume Properties
Accessible surface: 716.779	Positive charged surface: 427.198	Negative charged surface: 289.581	Volume: 412
Hydrophobic surface: 666.091	Hydrophilic surface: 50.688

Pharmacophoric Properties
Hydrogen bond donors: 0	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.