MMsINC Database Search


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MMsINC code: MMs01751154

Type: Neutral
Formula: C₁₇H₂₀N₄O

SMILES:

O1C(CN(CC1C)c1ncnc2c1[nH]c1cc(ccc12)C)C

InChI:

InChI=1/C17H20N4O/c1-10-4-5-13-14(6-10)20-16-15(13)18-9-19-17(16)21-7-11(2)22-12(3)8-21/h4-6,9,11-12,20H,7-8H2,1-3H3/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.477 kcal/mol

Physical Properties
Molecular Weight: 296.374 g/mol	logS: -4.05161	SlogP: 3.03312	Reactive groups: 0

Topological Properties
Globularity: 0.0392775	Sterimol/B1: 2.84065	Sterimol/B2: 3.65277	Sterimol/B3: 3.91008
Sterimol/B4: 7.45334	Sterimol/L: 16.19

Surface and Volume Properties
Accessible surface: 549.877	Positive charged surface: 380.985	Negative charged surface: 163.879	Volume: 293
Hydrophobic surface: 413.694	Hydrophilic surface: 136.183

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.