MMsINC Database Search


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MMsINC code: MMs02293775

Type: Neutral
Formula: C₁₈H₁₈N₂

SMILES:

[nH]1c2c(CCCC2c2cc(N)ccc2)c2c1cccc2

InChI:

InChI=1/C18H18N2/c19-13-6-3-5-12(11-13)14-8-4-9-16-15-7-1-2-10-17(15)20-18(14)16/h1-3,5-7,10-11,14,20H,4,8-9,19H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4826 kcal/mol

Physical Properties
Molecular Weight: 262.356 g/mol	logS: -4.12693	SlogP: 4.21827	Reactive groups: 0

Topological Properties
Globularity: 0.117431	Sterimol/B1: 3.52485	Sterimol/B2: 3.58622	Sterimol/B3: 4.23759
Sterimol/B4: 7.01535	Sterimol/L: 14.3968

Surface and Volume Properties
Accessible surface: 501.075	Positive charged surface: 326.665	Negative charged surface: 168.568	Volume: 270.375
Hydrophobic surface: 423.449	Hydrophilic surface: 77.626

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.