MMsINC Database Search


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MMsINC code: MMs02932993

Type: Neutral
Formula: C₁₈H₂₆N₂O

SMILES:

O=C(NC1CCCC1)C1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C18H26N2O/c21-18(19-17-8-4-5-9-17)16-10-12-20(13-11-16)14-15-6-2-1-3-7-15/h1-3,6-7,16-17H,4-5,8-14H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2226 kcal/mol

Physical Properties
Molecular Weight: 286.419 g/mol	logS: -2.69368	SlogP: 3.2238	Reactive groups: 0

Topological Properties
Globularity: 0.0622915	Sterimol/B1: 2.35151	Sterimol/B2: 3.24177	Sterimol/B3: 3.97088
Sterimol/B4: 6.83607	Sterimol/L: 16.388

Surface and Volume Properties
Accessible surface: 572.758	Positive charged surface: 417.243	Negative charged surface: 155.515	Volume: 307
Hydrophobic surface: 535.152	Hydrophilic surface: 37.606

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

MMs02932994
PUBCHEM-ZINC02828183