MMsINC Database Search


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MMsINC code: MMs01191472

Type: Neutral
Formula: C₁₅H₂₁N₃O

SMILES:

O=C(NCC(C)C)c1n(c2c(c1)cc(N)cc2)CC

InChI:

InChI=1/C15H21N3O/c1-4-18-13-6-5-12(16)7-11(13)8-14(18)15(19)17-9-10(2)3/h5-8,10H,4,9,16H2,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8003 kcal/mol

Physical Properties
Molecular Weight: 259.353 g/mol	logS: -2.64668	SlogP: 2.8956	Reactive groups: 0

Topological Properties
Globularity: 0.0368408	Sterimol/B1: 2.30503	Sterimol/B2: 2.54731	Sterimol/B3: 3.91025
Sterimol/B4: 8.32675	Sterimol/L: 15.5976

Surface and Volume Properties
Accessible surface: 516.224	Positive charged surface: 349.425	Negative charged surface: 161.964	Volume: 272.375
Hydrophobic surface: 360.485	Hydrophilic surface: 155.739

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.