MMsINC Database Search


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MMsINC code: MMs02020853

Type: Neutral
Formula: C₁₇H₂₂N₂O

SMILES:

O=C(NCc1cc2c3CCCCc3[nH]c2cc1)C(C)C

InChI:

InChI=1/C17H22N2O/c1-11(2)17(20)18-10-12-7-8-16-14(9-12)13-5-3-4-6-15(13)19-16/h7-9,11,19H,3-6,10H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6641 kcal/mol

Physical Properties
Molecular Weight: 270.376 g/mol	logS: -3.32062	SlogP: 3.58524	Reactive groups: 0

Topological Properties
Globularity: 0.0615717	Sterimol/B1: 3.17999	Sterimol/B2: 3.70376	Sterimol/B3: 3.83183
Sterimol/B4: 6.50253	Sterimol/L: 16.4325

Surface and Volume Properties
Accessible surface: 546.763	Positive charged surface: 392.617	Negative charged surface: 148.517	Volume: 282
Hydrophobic surface: 433.117	Hydrophilic surface: 113.646

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.