MMsINC Database Search


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MMsINC code: MMs03092002

Type: Neutral
Formula: C₁₇H₂₀N₄O

SMILES:

O=C1N(C=Nc2c1[nH]c1c2cccc1)CN1CCCC1CC

InChI:

InChI=1/C17H20N4O/c1-2-12-6-5-9-20(12)11-21-10-18-15-13-7-3-4-8-14(13)19-16(15)17(21)22/h3-4,7-8,10,12,19H,2,5-6,9,11H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3097 kcal/mol

Physical Properties
Molecular Weight: 296.374 g/mol	logS: -3.10931	SlogP: 3.1154	Reactive groups: 0

Topological Properties
Globularity: 0.0518153	Sterimol/B1: 2.44931	Sterimol/B2: 3.24575	Sterimol/B3: 3.8198
Sterimol/B4: 7.06002	Sterimol/L: 15.7796

Surface and Volume Properties
Accessible surface: 528.127	Positive charged surface: 359.555	Negative charged surface: 163.249	Volume: 291
Hydrophobic surface: 413.808	Hydrophilic surface: 114.319

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

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.