MMsINC Database Search


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MMsINC code: MMs00708963

Type: Neutral
Formula: C₁₈H₂₂ClN₅O₄

SMILES:

Clc1ccc(cc1)Cn1c2c(nc1NCCOCCO)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C18H22ClN5O4/c1-22-15-14(16(26)23(2)18(22)27)24(11-12-3-5-13(19)6-4-12)17(21-15)20-7-9-28-10-8-25/h3-6,25H,7-11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2598 kcal/mol

Physical Properties
Molecular Weight: 407.858 g/mol	logS: -3.52882	SlogP: 1.9138	Reactive groups: 0

Topological Properties
Globularity: 0.0875847	Sterimol/B1: 2.13252	Sterimol/B2: 2.80353	Sterimol/B3: 5.20768
Sterimol/B4: 10.6989	Sterimol/L: 16.342

Surface and Volume Properties
Accessible surface: 654.542	Positive charged surface: 462.623	Negative charged surface: 191.919	Volume: 365
Hydrophobic surface: 497.909	Hydrophilic surface: 156.633

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.