MMsINC Database Search


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MMsINC code: MMs03432472

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

O=C1NC2=C(CCCC2)C(Cc2cc(ccc2)C)=C1N

InChI:

InChI=1/C17H20N2O/c1-11-5-4-6-12(9-11)10-14-13-7-2-3-8-15(13)19-17(20)16(14)18/h4-6,9H,2-3,7-8,10,18H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6285 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -3.69819	SlogP: 2.70819	Reactive groups: 0

Topological Properties
Globularity: 0.152383	Sterimol/B1: 2.27262	Sterimol/B2: 2.92312	Sterimol/B3: 4.12788
Sterimol/B4: 8.19384	Sterimol/L: 12.0764

Surface and Volume Properties
Accessible surface: 489.711	Positive charged surface: 325.638	Negative charged surface: 164.072	Volume: 272.25
Hydrophobic surface: 381.052	Hydrophilic surface: 108.659

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.