MMsINC Database Search


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MMsINC code: MMs02619772

Type: Neutral
Formula: C₂₃H₂₀ClN₃O₂

SMILES:

Clc1ccc(cc1NC(=O)c1cccnc1)-c1oc2c(n1)cc(cc2)C(CC)C

InChI:

InChI=1/C23H20ClN3O2/c1-3-14(2)15-7-9-21-20(11-15)27-23(29-21)16-6-8-18(24)19(12-16)26-22(28)17-5-4-10-25-13-17/h4-14H,3H2,1-2H3,(H,26,28)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.359 kcal/mol

Physical Properties
Molecular Weight: 405.885 g/mol	logS: -8.16627	SlogP: 6.309	Reactive groups: 0

Topological Properties
Globularity: 0.0199458	Sterimol/B1: 2.39063	Sterimol/B2: 4.86837	Sterimol/B3: 5.09608
Sterimol/B4: 7.0369	Sterimol/L: 20.6365

Surface and Volume Properties
Accessible surface: 684.851	Positive charged surface: 407.025	Negative charged surface: 277.826	Volume: 381.125
Hydrophobic surface: 560.115	Hydrophilic surface: 124.736

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.