MMsINC Database Search


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MMsINC code: MMs02352610

Type: Neutral
Formula: C₁₅H₁₈N₂O

SMILES:

OC(C1NCCCC1)c1cc2ncccc2cc1

InChI:

InChI=1/C15H18N2O/c18-15(13-5-1-2-8-16-13)12-7-6-11-4-3-9-17-14(11)10-12/h3-4,6-7,9-10,13,15-16,18H,1-2,5,8H2/t13-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2567 kcal/mol

Physical Properties
Molecular Weight: 242.322 g/mol	logS: -2.26553	SlogP: 2.5058	Reactive groups: 0

Topological Properties
Globularity: 0.115658	Sterimol/B1: 2.96092	Sterimol/B2: 3.77005	Sterimol/B3: 3.91891
Sterimol/B4: 4.92115	Sterimol/L: 14.384

Surface and Volume Properties
Accessible surface: 465.406	Positive charged surface: 327.499	Negative charged surface: 132.372	Volume: 246.375
Hydrophobic surface: 404.185	Hydrophilic surface: 61.221

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

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

MMs02352611
NCID-ZINC01729518