MMsINC Database Search


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MMsINC code: MMs02178710

Type: Neutral
Formula: C₁₇H₂₀N₂

SMILES:

n1n(cc2C3CCC(c12)(C)C3(C)C)-c1ccccc1

InChI:

InChI=1/C17H20N2/c1-16(2)14-9-10-17(16,3)15-13(14)11-19(18-15)12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3/t14-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.592 kcal/mol

Physical Properties
Molecular Weight: 252.361 g/mol	logS: -3.95954	SlogP: 4.0472	Reactive groups: 0

Topological Properties
Globularity: 0.115727	Sterimol/B1: 3.55345	Sterimol/B2: 3.66152	Sterimol/B3: 4.49097
Sterimol/B4: 4.80469	Sterimol/L: 14.4037

Surface and Volume Properties
Accessible surface: 485.235	Positive charged surface: 294.68	Negative charged surface: 190.555	Volume: 267.875
Hydrophobic surface: 409.857	Hydrophilic surface: 75.378

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.