MMsINC Database Search


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MMsINC code: MMs01829685

Type: Neutral
Formula: C₁₈H₂₂ClN₅O₃

SMILES:

Clc1ccc(cc1)CN1C(=O)c2n(C)c(nc2N(C)C1=O)NC(CCO)C

InChI:

InChI=1/C18H22ClN5O3/c1-11(8-9-25)20-17-21-15-14(22(17)2)16(26)24(18(27)23(15)3)10-12-4-6-13(19)7-5-12/h4-7,11,25H,8-10H2,1-3H3,(H,20,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.44429 kcal/mol

Physical Properties
Molecular Weight: 391.859 g/mol	logS: -3.91516	SlogP: 3.0941	Reactive groups: 0

Topological Properties
Globularity: 0.120721	Sterimol/B1: 3.49699	Sterimol/B2: 3.99368	Sterimol/B3: 5.59003
Sterimol/B4: 6.39578	Sterimol/L: 16.6478

Surface and Volume Properties
Accessible surface: 651.782	Positive charged surface: 441.331	Negative charged surface: 210.451	Volume: 357.5
Hydrophobic surface: 492.315	Hydrophilic surface: 159.467

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.