MMsINC Database Search


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MMsINC code: MMs00240110

Type: Neutral
Formula: C₂₂H₂₀ClN₅

SMILES:

Clc1cc(ccc1)-c1nn2c(N=C3C(CCCC3)=C2NCc2ccncc2)c1

InChI:

InChI=1/C22H20ClN5/c23-17-5-3-4-16(12-17)20-13-21-26-19-7-2-1-6-18(19)22(28(21)27-20)25-14-15-8-10-24-11-9-15/h3-5,8-13,25H,1-2,6-7,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.808 kcal/mol

Physical Properties
Molecular Weight: 389.89 g/mol	logS: -5.30343	SlogP: 5.4834	Reactive groups: 0

Topological Properties
Globularity: 0.0546795	Sterimol/B1: 3.60349	Sterimol/B2: 3.64188	Sterimol/B3: 6.78051
Sterimol/B4: 6.95632	Sterimol/L: 16.3386

Surface and Volume Properties
Accessible surface: 659.497	Positive charged surface: 401.158	Negative charged surface: 258.339	Volume: 369
Hydrophobic surface: 610.157	Hydrophilic surface: 49.34

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.