MMsINC Database Search


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MMsINC code: MMs01963496

Type: Neutral
Formula: C₁₇H₂₀N₄O

SMILES:

O=C(NCCCn1ccnc1)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C17H20N4O/c1-12-13(2)20-16-5-4-14(10-15(12)16)17(22)19-6-3-8-21-9-7-18-11-21/h4-5,7,9-11,20H,3,6,8H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6558 kcal/mol

Physical Properties
Molecular Weight: 296.374 g/mol	logS: -2.78911	SlogP: 3.06774	Reactive groups: 0

Topological Properties
Globularity: 0.0204623	Sterimol/B1: 2.14956	Sterimol/B2: 3.4214	Sterimol/B3: 3.79345
Sterimol/B4: 6.32827	Sterimol/L: 19.1232

Surface and Volume Properties
Accessible surface: 584.321	Positive charged surface: 400.171	Negative charged surface: 178.345	Volume: 299.625
Hydrophobic surface: 475.057	Hydrophilic surface: 109.264

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.