MMsINC Database Search


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MMsINC code: MMs02145965

Type: Neutral
Formula: C₁₉H₂₁N₅O

SMILES:

O=C1N(N(c2c1cnc1n(nc(c12)C)C)C)Cc1cc(ccc1C)C

InChI:

InChI=1/C19H21N5O/c1-11-6-7-12(2)14(8-11)10-24-19(25)15-9-20-18-16(17(15)23(24)5)13(3)21-22(18)4/h6-9H,10H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.203 kcal/mol

Physical Properties
Molecular Weight: 335.411 g/mol	logS: -4.56103	SlogP: 3.52636	Reactive groups: 0

Topological Properties
Globularity: 0.176147	Sterimol/B1: 2.08882	Sterimol/B2: 3.44468	Sterimol/B3: 5.94541
Sterimol/B4: 7.25116	Sterimol/L: 16.0409

Surface and Volume Properties
Accessible surface: 577.18	Positive charged surface: 405.064	Negative charged surface: 166.643	Volume: 330.5
Hydrophobic surface: 504.332	Hydrophilic surface: 72.848

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.