MMsINC Database Search


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MMsINC code: MMs03048309

Type: Neutral
Formula: C₁₈H₂₁N

SMILES:

N1c2c(CC1c1ccc(cc1)CC)cc(cc2)CC

InChI:

InChI=1/C18H21N/c1-3-13-5-8-15(9-6-13)18-12-16-11-14(4-2)7-10-17(16)19-18/h5-11,18-19H,3-4,12H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.964 kcal/mol

Physical Properties
Molecular Weight: 251.373 g/mol	logS: -5.11139	SlogP: 4.61611	Reactive groups: 0

Topological Properties
Globularity: 0.0867622	Sterimol/B1: 2.24119	Sterimol/B2: 3.17661	Sterimol/B3: 4.68285
Sterimol/B4: 5.98664	Sterimol/L: 16.6471

Surface and Volume Properties
Accessible surface: 530.014	Positive charged surface: 353.365	Negative charged surface: 176.649	Volume: 277
Hydrophobic surface: 460.093	Hydrophilic surface: 69.921

Pharmacophoric Properties
Hydrogen bond donors: 1	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.