MMsINC Database Search


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MMsINC code: MMs02495054

Type: Neutral
Formula: C₁₈H₂₆N₂O

SMILES:

O=C(NCCc1ccccc1)C1CC2N(CCCC2)C1C

InChI:

InChI=1/C18H26N2O/c1-14-17(13-16-9-5-6-12-20(14)16)18(21)19-11-10-15-7-3-2-4-8-15/h2-4,7-8,14,16-17H,5-6,9-13H2,1H3,(H,19,21)/t14-,16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5455 kcal/mol

Physical Properties
Molecular Weight: 286.419 g/mol	logS: -2.67882	SlogP: 2.60817	Reactive groups: 0

Topological Properties
Globularity: 0.0526998	Sterimol/B1: 2.30169	Sterimol/B2: 3.52253	Sterimol/B3: 3.57238
Sterimol/B4: 6.70798	Sterimol/L: 17.7096

Surface and Volume Properties
Accessible surface: 572.527	Positive charged surface: 408.46	Negative charged surface: 164.067	Volume: 303.5
Hydrophobic surface: 512.799	Hydrophilic surface: 59.728

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02495055
NCID-ZINC05758907