MMsINC Database Search


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MMsINC code: MMs00941894

Type: Neutral
Formula: C₂₀H₁₉ClN₄O

SMILES:

Clc1cc(ccc1)C1n2c3c(nc2NC(C)=C1C(=O)N(C)C)cccc3

InChI:

InChI=1/C20H19ClN4O/c1-12-17(19(26)24(2)3)18(13-7-6-8-14(21)11-13)25-16-10-5-4-9-15(16)23-20(25)22-12/h4-11,18H,1-3H3,(H,22,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9967 kcal/mol

Physical Properties
Molecular Weight: 366.852 g/mol	logS: -5.40272	SlogP: 4.1623	Reactive groups: 0

Topological Properties
Globularity: 0.285169	Sterimol/B1: 3.07006	Sterimol/B2: 3.41583	Sterimol/B3: 5.99071
Sterimol/B4: 8.11221	Sterimol/L: 14.1797

Surface and Volume Properties
Accessible surface: 592.431	Positive charged surface: 346.879	Negative charged surface: 245.552	Volume: 342.375
Hydrophobic surface: 520.115	Hydrophilic surface: 72.316

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.