MMsINC Database Search


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MMsINC code: MMs02651727

Type: Neutral
Formula: C₁₈H₁₉N₅

SMILES:

n1c(nc(-n2nccc2)cc1N1CCCCC1)-c1ccccc1

InChI:

InChI=1/C18H19N5/c1-3-8-15(9-4-1)18-20-16(22-11-5-2-6-12-22)14-17(21-18)23-13-7-10-19-23/h1,3-4,7-10,13-14H,2,5-6,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8542 kcal/mol

Physical Properties
Molecular Weight: 305.385 g/mol	logS: -4.43139	SlogP: 3.3196	Reactive groups: 0

Topological Properties
Globularity: 0.0318436	Sterimol/B1: 2.57103	Sterimol/B2: 2.90205	Sterimol/B3: 3.35747
Sterimol/B4: 11.7825	Sterimol/L: 14.2305

Surface and Volume Properties
Accessible surface: 563.69	Positive charged surface: 369.053	Negative charged surface: 189.101	Volume: 306.5
Hydrophobic surface: 491.618	Hydrophilic surface: 72.072

Pharmacophoric Properties
Hydrogen bond donors: 0	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.