MMsINC Database Search


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MMsINC code: MMs01172253

Type: Neutral
Formula: C₂₄H₂₈ClN₃O₂

SMILES:

Clc1ccccc1Cn1cccc1CN(CC(C)C)C(=O)Nc1ccccc1OC

InChI:

InChI=1/C24H28ClN3O2/c1-18(2)15-28(24(29)26-22-12-6-7-13-23(22)30-3)17-20-10-8-14-27(20)16-19-9-4-5-11-21(19)25/h4-14,18H,15-17H2,1-3H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1301 kcal/mol

Physical Properties
Molecular Weight: 425.96 g/mol	logS: -4.86357	SlogP: 6.4213	Reactive groups: 0

Topological Properties
Globularity: 0.118158	Sterimol/B1: 2.39313	Sterimol/B2: 4.6415	Sterimol/B3: 4.73698
Sterimol/B4: 9.48468	Sterimol/L: 17.6677

Surface and Volume Properties
Accessible surface: 699.343	Positive charged surface: 425.137	Negative charged surface: 274.205	Volume: 420
Hydrophobic surface: 620.835	Hydrophilic surface: 78.508

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.