MMsINC Database Search


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MMsINC code: MMs00269656

Type: Neutral
Formula: C₁₉H₂₂ClN₅O₃

SMILES:

Clc1cc(ccc1)Cn1c2c(nc1CN1CCOCC1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C19H22ClN5O3/c1-22-17-16(18(26)23(2)19(22)27)25(11-13-4-3-5-14(20)10-13)15(21-17)12-24-6-8-28-9-7-24/h3-5,10H,6-9,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3821 kcal/mol

Physical Properties
Molecular Weight: 403.87 g/mol	logS: -3.18527	SlogP: 2.5916	Reactive groups: 0

Topological Properties
Globularity: 0.152736	Sterimol/B1: 2.1174	Sterimol/B2: 3.37164	Sterimol/B3: 4.79293
Sterimol/B4: 10.2616	Sterimol/L: 14.6144

Surface and Volume Properties
Accessible surface: 596.966	Positive charged surface: 426.25	Negative charged surface: 170.716	Volume: 362.75
Hydrophobic surface: 494.602	Hydrophilic surface: 102.364

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

MMs00269657
ASINEX-ZINC02345852