MMsINC Database Search


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MMsINC code: MMs02166633

Type: Neutral
Formula: C₂₁H₂₀Cl₂N₄O

SMILES:

Clc1cccc(C)c1NC(=O)N1CCN(CC1)c1c2c(ncc1)cc(Cl)cc2

InChI:

InChI=1/C21H20Cl2N4O/c1-14-3-2-4-17(23)20(14)25-21(28)27-11-9-26(10-12-27)19-7-8-24-18-13-15(22)5-6-16(18)19/h2-8,13H,9-12H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.546 kcal/mol

Physical Properties
Molecular Weight: 415.324 g/mol	logS: -5.41038	SlogP: 5.20412	Reactive groups: 0

Topological Properties
Globularity: 0.0631449	Sterimol/B1: 2.42545	Sterimol/B2: 2.79353	Sterimol/B3: 4.64377
Sterimol/B4: 7.00478	Sterimol/L: 19.951

Surface and Volume Properties
Accessible surface: 643.517	Positive charged surface: 363.659	Negative charged surface: 275.959	Volume: 371.375
Hydrophobic surface: 587.89	Hydrophilic surface: 55.627

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.