MMsINC Database Search


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MMsINC code: MMs03263157

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

Oc1ccccc1\C=N\c1ccc(cc1)CCCCC

InChI:

InChI=1/C18H21NO/c1-2-3-4-7-15-10-12-17(13-11-15)19-14-16-8-5-6-9-18(16)20/h5-6,8-14,20H,2-4,7H2,1H3/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6473 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -5.48247	SlogP: 4.87547	Reactive groups: 0

Topological Properties
Globularity: 0.029325	Sterimol/B1: 2.7065	Sterimol/B2: 3.64386	Sterimol/B3: 3.9634
Sterimol/B4: 4.14407	Sterimol/L: 19.7125

Surface and Volume Properties
Accessible surface: 569.213	Positive charged surface: 377.72	Negative charged surface: 191.493	Volume: 290.875
Hydrophobic surface: 494.931	Hydrophilic surface: 74.282

Pharmacophoric Properties
Hydrogen bond donors: 1	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.