MMsINC Database Search


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MMsINC code: MMs03047989

Type: Neutral
Formula: C₁₈H₂₁N

SMILES:

N1c2c(CC1c1ccc(cc1)CC)cccc2CC

InChI:

InChI=1/C18H21N/c1-3-13-8-10-15(11-9-13)17-12-16-7-5-6-14(4-2)18(16)19-17/h5-11,17,19H,3-4,12H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.668 kcal/mol

Physical Properties
Molecular Weight: 251.373 g/mol	logS: -4.79794	SlogP: 4.61611	Reactive groups: 0

Topological Properties
Globularity: 0.16735	Sterimol/B1: 2.66939	Sterimol/B2: 3.88354	Sterimol/B3: 4.53483
Sterimol/B4: 6.33258	Sterimol/L: 14.1046

Surface and Volume Properties
Accessible surface: 511.07	Positive charged surface: 336.34	Negative charged surface: 174.73	Volume: 277.25
Hydrophobic surface: 446.103	Hydrophilic surface: 64.967

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.