MMsINC Database Search


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MMsINC code: MMs02278738

Type: Neutral
Formula: C₁₅H₁₄N₂

SMILES:

n1cc2c(c3NCC4C(C=CC4)c3cc2)cc1

InChI:

InChI=1/C15H14N2/c1-2-10-9-17-15-13-6-7-16-8-11(13)4-5-14(15)12(10)3-1/h1,3-8,10,12,17H,2,9H2/t10-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3113 kcal/mol

Physical Properties
Molecular Weight: 222.291 g/mol	logS: -2.47242	SlogP: 3.32	Reactive groups: 0

Topological Properties
Globularity: 0.0636585	Sterimol/B1: 2.44437	Sterimol/B2: 3.13216	Sterimol/B3: 3.43432
Sterimol/B4: 6.17979	Sterimol/L: 12.4003

Surface and Volume Properties
Accessible surface: 417.268	Positive charged surface: 298.6	Negative charged surface: 107.597	Volume: 223.125
Hydrophobic surface: 348.497	Hydrophilic surface: 68.771

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