MMsINC Database Search


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MMsINC code: MMs01866843

Type: Neutral
Formula: C₂₁H₂₀ClN₅O

SMILES:

Clc1cc(N2CCN(CC2)c2ncnc3c2[nH]c2cc(OC)ccc23)ccc1

InChI:

InChI=1/C21H20ClN5O/c1-28-16-5-6-17-18(12-16)25-20-19(17)23-13-24-21(20)27-9-7-26(8-10-27)15-4-2-3-14(22)11-15/h2-6,11-13,25H,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.124 kcal/mol

Physical Properties
Molecular Weight: 393.878 g/mol	logS: -5.28705	SlogP: 4.0997	Reactive groups: 0

Topological Properties
Globularity: 0.027886	Sterimol/B1: 2.42984	Sterimol/B2: 3.5976	Sterimol/B3: 3.93676
Sterimol/B4: 8.52253	Sterimol/L: 19.5089

Surface and Volume Properties
Accessible surface: 645.708	Positive charged surface: 416.148	Negative charged surface: 223.583	Volume: 361.875
Hydrophobic surface: 536.501	Hydrophilic surface: 109.207

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.