MMsINC Database Search


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MMsINC code: MMs01675989

Type: Neutral
Formula: C₂₀H₁₉ClN₄O₃

SMILES:

Clc1ccc(cc1)-c1oc(cc1)-c1nc2N(CCCC)C(=O)NC(=O)c2n1C

InChI:

InChI=1/C20H19ClN4O3/c1-3-4-11-25-18-16(19(26)23-20(25)27)24(2)17(22-18)15-10-9-14(28-15)12-5-7-13(21)8-6-12/h5-10H,3-4,11H2,1-2H3,(H,23,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.31258 kcal/mol

Physical Properties
Molecular Weight: 398.85 g/mol	logS: -7.2211	SlogP: 4.8296	Reactive groups: 0

Topological Properties
Globularity: 0.0208454	Sterimol/B1: 2.16522	Sterimol/B2: 2.37281	Sterimol/B3: 4.10626
Sterimol/B4: 9.01091	Sterimol/L: 19.4596

Surface and Volume Properties
Accessible surface: 666.139	Positive charged surface: 390.383	Negative charged surface: 275.756	Volume: 359.75
Hydrophobic surface: 514.966	Hydrophilic surface: 151.173

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.