MMsINC Database Search


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MMsINC code: MMs02629365

Type: Neutral
Formula: C₁₇H₂₁N₃O

SMILES:

O=C1N(CC2C1=NNC2c1ccccc1)C1CCCCC1

InChI:

InChI=1/C17H21N3O/c21-17-16-14(11-20(17)13-9-5-2-6-10-13)15(18-19-16)12-7-3-1-4-8-12/h1,3-4,7-8,13-15,18H,2,5-6,9-11H2/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.469 kcal/mol

Physical Properties
Molecular Weight: 283.375 g/mol	logS: -3.07373	SlogP: 2.5735	Reactive groups: 0

Topological Properties
Globularity: 0.143473	Sterimol/B1: 2.55484	Sterimol/B2: 3.60895	Sterimol/B3: 3.62998
Sterimol/B4: 6.99535	Sterimol/L: 12.8814

Surface and Volume Properties
Accessible surface: 503.363	Positive charged surface: 348.319	Negative charged surface: 155.045	Volume: 282.875
Hydrophobic surface: 408.493	Hydrophilic surface: 94.87

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