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MMsINC code: MMs01179729

Type: Neutral
Formula: C₁₉H₂₃N₅O

SMILES:

O=C(N(Cc1ccccc1)Cc1nccn1C)c1n(nc(c1)C)CC

InChI:

InChI=1/C19H23N5O/c1-4-24-17(12-15(2)21-24)19(25)23(13-16-8-6-5-7-9-16)14-18-20-10-11-22(18)3/h5-12H,4,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7668 kcal/mol

Physical Properties
Molecular Weight: 337.427 g/mol	logS: -2.41444	SlogP: 3.94592	Reactive groups: 0

Topological Properties
Globularity: 0.191543	Sterimol/B1: 2.91233	Sterimol/B2: 3.08873	Sterimol/B3: 5.05328
Sterimol/B4: 8.35421	Sterimol/L: 13.3715

Surface and Volume Properties
Accessible surface: 591.975	Positive charged surface: 419.102	Negative charged surface: 172.873	Volume: 340.5
Hydrophobic surface: 509.377	Hydrophilic surface: 82.598

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.