MMsINC Database Search


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MMsINC code: MMs02684012

Type: Neutral
Formula: C₁₇H₁₇NO

SMILES:

O=C(Nc1cc2Cc3c(-c2cc1)cccc3)CCC

InChI:

InChI=1/C17H17NO/c1-2-5-17(19)18-14-8-9-16-13(11-14)10-12-6-3-4-7-15(12)16/h3-4,6-9,11H,2,5,10H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.229 kcal/mol

Physical Properties
Molecular Weight: 251.329 g/mol	logS: -5.20858	SlogP: 3.99637	Reactive groups: 0

Topological Properties
Globularity: 0.0171069	Sterimol/B1: 2.57333	Sterimol/B2: 3.08086	Sterimol/B3: 3.89409
Sterimol/B4: 4.14795	Sterimol/L: 17.6434

Surface and Volume Properties
Accessible surface: 519.691	Positive charged surface: 325.374	Negative charged surface: 181.278	Volume: 258.75
Hydrophobic surface: 452.332	Hydrophilic surface: 67.359

Pharmacophoric Properties
Hydrogen bond donors: 1	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.