MMsINC Database Search


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MMsINC code: MMs01100292

Type: Neutral
Formula: C₁₅H₁₈N₂O

SMILES:

OC(CNCc1ccccc1)c1cc(N)ccc1

InChI:

InChI=1/C15H18N2O/c16-14-8-4-7-13(9-14)15(18)11-17-10-12-5-2-1-3-6-12/h1-9,15,17-18H,10-11,16H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7055 kcal/mol

Physical Properties
Molecular Weight: 242.322 g/mol	logS: -2.41162	SlogP: 2.4539	Reactive groups: 0

Topological Properties
Globularity: 0.0340316	Sterimol/B1: 3.05814	Sterimol/B2: 3.51352	Sterimol/B3: 3.85653
Sterimol/B4: 4.26737	Sterimol/L: 16.3516

Surface and Volume Properties
Accessible surface: 511.145	Positive charged surface: 322.852	Negative charged surface: 188.293	Volume: 253
Hydrophobic surface: 393.788	Hydrophilic surface: 117.357

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01100293
CHEMSTAR-ZINC04080990