MMsINC Database Search


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MMsINC code: MMs00612498

Type: Neutral
Formula: C₁₉H₂₅N₅

SMILES:

n1cnc2n(ncc2c1N(CCC)CCC)-c1ccc(cc1C)C

InChI:

InChI=1/C19H25N5/c1-5-9-23(10-6-2)18-16-12-22-24(19(16)21-13-20-18)17-8-7-14(3)11-15(17)4/h7-8,11-13H,5-6,9-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.482 kcal/mol

Physical Properties
Molecular Weight: 323.444 g/mol	logS: -4.98385	SlogP: 4.05874	Reactive groups: 0

Topological Properties
Globularity: 0.0764753	Sterimol/B1: 2.29672	Sterimol/B2: 3.72287	Sterimol/B3: 4.51573
Sterimol/B4: 8.43154	Sterimol/L: 16.849

Surface and Volume Properties
Accessible surface: 611.457	Positive charged surface: 436.825	Negative charged surface: 170.185	Volume: 339.25
Hydrophobic surface: 510.679	Hydrophilic surface: 100.778

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.