MMsINC Database Search


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MMsINC code: MMs01191301

Type: Neutral
Formula: C₂₁H₂₄ClN₅O

SMILES:

Clc1cc(ccc1)Cn1ccnc1CN(Cc1cccnc1)C(=O)NC(C)C

InChI:

InChI=1/C21H24ClN5O/c1-16(2)25-21(28)27(14-18-6-4-8-23-12-18)15-20-24-9-10-26(20)13-17-5-3-7-19(22)11-17/h3-12,16H,13-15H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0057 kcal/mol

Physical Properties
Molecular Weight: 397.91 g/mol	logS: -3.26266	SlogP: 4.8992	Reactive groups: 0

Topological Properties
Globularity: 0.157816	Sterimol/B1: 3.49855	Sterimol/B2: 3.93346	Sterimol/B3: 5.06099
Sterimol/B4: 10.3057	Sterimol/L: 15.271

Surface and Volume Properties
Accessible surface: 639.437	Positive charged surface: 404.184	Negative charged surface: 235.253	Volume: 387
Hydrophobic surface: 523.708	Hydrophilic surface: 115.729

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.