MMsINC Database Search


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MMsINC code: MMs01686176

Type: Neutral
Formula: C₁₉H₂₂N₄O

SMILES:

O=C(Nc1n(ncc1)C1CCCCC1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H22N4O/c24-19(12-14-13-20-17-9-5-4-8-16(14)17)22-18-10-11-21-23(18)15-6-2-1-3-7-15/h4-5,8-11,13,15,20H,1-3,6-7,12H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5284 kcal/mol

Physical Properties
Molecular Weight: 322.412 g/mol	logS: -3.81869	SlogP: 4.14627	Reactive groups: 0

Topological Properties
Globularity: 0.0978361	Sterimol/B1: 2.5641	Sterimol/B2: 3.22348	Sterimol/B3: 6.16593
Sterimol/B4: 6.8128	Sterimol/L: 17.2206

Surface and Volume Properties
Accessible surface: 597.104	Positive charged surface: 407.761	Negative charged surface: 185.732	Volume: 323
Hydrophobic surface: 512.46	Hydrophilic surface: 84.644

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.