MMsINC Database Search


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MMsINC code: MMs02794705

Type: Neutral
Formula: C₁₈H₁₇N₃

SMILES:

n1cnc(NC(C)c2ccccc2)cc1-c1ccccc1

InChI:

InChI=1/C18H17N3/c1-14(15-8-4-2-5-9-15)21-18-12-17(19-13-20-18)16-10-6-3-7-11-16/h2-14H,1H3,(H,19,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4917 kcal/mol

Physical Properties
Molecular Weight: 275.355 g/mol	logS: -4.88575	SlogP: 4.4122	Reactive groups: 0

Topological Properties
Globularity: 0.0514164	Sterimol/B1: 2.05242	Sterimol/B2: 4.31001	Sterimol/B3: 5.04391
Sterimol/B4: 6.16802	Sterimol/L: 16.5072

Surface and Volume Properties
Accessible surface: 537.005	Positive charged surface: 313.009	Negative charged surface: 218.317	Volume: 283.875
Hydrophobic surface: 434.765	Hydrophilic surface: 102.24

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