MMsINC Database Search


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MMsINC code: MMs01133681

Type: Neutral
Formula: C₁₅H₂₄N₂O

SMILES:

O=C(N(Cc1n(ccc1)C)CC=C)CCCCC

InChI:

InChI=1/C15H24N2O/c1-4-6-7-10-15(18)17(11-5-2)13-14-9-8-12-16(14)3/h5,8-9,12H,2,4,6-7,10-11,13H2,1,3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.6999 kcal/mol

Physical Properties
Molecular Weight: 248.37 g/mol	logS: -2.16619	SlogP: 3.7456	Reactive groups: 0

Topological Properties
Globularity: 0.0813229	Sterimol/B1: 3.01234	Sterimol/B2: 4.03551	Sterimol/B3: 4.72412
Sterimol/B4: 7.0512	Sterimol/L: 15.1541

Surface and Volume Properties
Accessible surface: 523.794	Positive charged surface: 375.188	Negative charged surface: 148.606	Volume: 278.5
Hydrophobic surface: 406.399	Hydrophilic surface: 117.395

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.