MMsINC Database Search


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MMsINC code: MMs02348426

Type: Neutral
Formula: C₁₇H₁₉N

SMILES:

N(CC)(CC)c1cc2Cc3c(-c2cc1)cccc3

InChI:

InChI=1/C17H19N/c1-3-18(4-2)15-9-10-17-14(12-15)11-13-7-5-6-8-16(13)17/h5-10,12H,3-4,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2043 kcal/mol

Physical Properties
Molecular Weight: 237.346 g/mol	logS: -4.86397	SlogP: 4.10397	Reactive groups: 0

Topological Properties
Globularity: 0.0465887	Sterimol/B1: 2.18551	Sterimol/B2: 2.31929	Sterimol/B3: 4.10817
Sterimol/B4: 6.45996	Sterimol/L: 14.2104

Surface and Volume Properties
Accessible surface: 491.711	Positive charged surface: 313.701	Negative charged surface: 165.551	Volume: 261.625
Hydrophobic surface: 431.814	Hydrophilic surface: 59.897

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.