MMsINC Database Search


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MMsINC code: MMs02553686

Type: Neutral
Formula: C₁₈H₁₈N₂

SMILES:

[nH]1c2c(cccc2)c(\C=N\c2cc(cc(c2)C)C)c1C

InChI:

InChI=1/C18H18N2/c1-12-8-13(2)10-15(9-12)19-11-17-14(3)20-18-7-5-4-6-16(17)18/h4-11,20H,1-3H3/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9178 kcal/mol

Physical Properties
Molecular Weight: 262.356 g/mol	logS: -4.86075	SlogP: 4.84376	Reactive groups: 0

Topological Properties
Globularity: 0.0515718	Sterimol/B1: 2.16627	Sterimol/B2: 2.52474	Sterimol/B3: 4.76286
Sterimol/B4: 7.57071	Sterimol/L: 15.7222

Surface and Volume Properties
Accessible surface: 539.64	Positive charged surface: 321.385	Negative charged surface: 212.429	Volume: 279.375
Hydrophobic surface: 497.525	Hydrophilic surface: 42.115

Pharmacophoric Properties
Hydrogen bond donors: 1	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.