MMsINC Database Search


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MMsINC code: MMs03579494

Type: Neutral
Formula: C₂₄H₂₄ClN₃O

SMILES:

Clc1ccc(cc1)-c1nn(cc1\C=C/C(=O)N1CCC(CC1)C)-c1ccccc1

InChI:

InChI=1/C24H24ClN3O/c1-18-13-15-27(16-14-18)23(29)12-9-20-17-28(22-5-3-2-4-6-22)26-24(20)19-7-10-21(25)11-8-19/h2-12,17-18H,13-16H2,1H3/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.703 kcal/mol

Physical Properties
Molecular Weight: 405.929 g/mol	logS: -6.48359	SlogP: 5.4644	Reactive groups: 0

Topological Properties
Globularity: 0.057377	Sterimol/B1: 3.25259	Sterimol/B2: 3.93169	Sterimol/B3: 6.80661
Sterimol/B4: 8.39464	Sterimol/L: 17.276

Surface and Volume Properties
Accessible surface: 693.538	Positive charged surface: 391.11	Negative charged surface: 302.428	Volume: 396.5
Hydrophobic surface: 638.557	Hydrophilic surface: 54.981

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.