MMsINC Database Search


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MMsINC code: MMs03047703

Type: Neutral
Formula: C₁₇H₁₉N

SMILES:

N1c2c(CC1c1cc(ccc1)C)cc(cc2C)C

InChI:

InChI=1/C17H19N/c1-11-5-4-6-14(8-11)16-10-15-9-12(2)7-13(3)17(15)18-16/h4-9,16,18H,10H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.403 kcal/mol

Physical Properties
Molecular Weight: 237.346 g/mol	logS: -4.24142	SlogP: 4.41663	Reactive groups: 0

Topological Properties
Globularity: 0.174532	Sterimol/B1: 3.74859	Sterimol/B2: 4.14406	Sterimol/B3: 4.39084
Sterimol/B4: 5.11759	Sterimol/L: 14.3283

Surface and Volume Properties
Accessible surface: 493.154	Positive charged surface: 313.604	Negative charged surface: 179.55	Volume: 258.375
Hydrophobic surface: 470.767	Hydrophilic surface: 22.387

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.