MMsINC Database Search


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MMsINC code: MMs02394889

Type: Neutral
Formula: C₂₁H₁₇N

SMILES:

n1c2c(c3CCCCc3c3c2cccc3)cc2c1cccc2

InChI:

InChI=1/C21H17N/c1-6-12-20-14(7-1)13-19-17-10-3-2-8-15(17)16-9-4-5-11-18(16)21(19)22-20/h1,4-7,9,11-13H,2-3,8,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0808 kcal/mol

Physical Properties
Molecular Weight: 283.374 g/mol	logS: -7.57422	SlogP: 5.41994	Reactive groups: 0

Topological Properties
Globularity: 0.0199468	Sterimol/B1: 2.93543	Sterimol/B2: 2.97042	Sterimol/B3: 4.53028
Sterimol/B4: 7.5565	Sterimol/L: 13.7597

Surface and Volume Properties
Accessible surface: 512.882	Positive charged surface: 293.228	Negative charged surface: 197.511	Volume: 290.875
Hydrophobic surface: 494.041	Hydrophilic surface: 18.841

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.