MMsINC Database Search


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MMsINC code: MMs03048358

Type: Neutral
Formula: C₁₈H₂₁N

SMILES:

N1c2c(CC1c1cc(ccc1)C)cc(cc2)C(C)C

InChI:

InChI=1/C18H21N/c1-12(2)14-7-8-17-16(10-14)11-18(19-17)15-6-4-5-13(3)9-15/h4-10,12,18-19H,11H2,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5395 kcal/mol

Physical Properties
Molecular Weight: 251.373 g/mol	logS: -5.11139	SlogP: 4.92319	Reactive groups: 0

Topological Properties
Globularity: 0.07767	Sterimol/B1: 2.74341	Sterimol/B2: 3.39597	Sterimol/B3: 4.95296
Sterimol/B4: 5.01347	Sterimol/L: 16.4401

Surface and Volume Properties
Accessible surface: 522.276	Positive charged surface: 345.223	Negative charged surface: 177.053	Volume: 278.375
Hydrophobic surface: 457.643	Hydrophilic surface: 64.633

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.