MMsINC Database Search


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MMsINC code: MMs00334370

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O(CC=C)c1ccc(cc1)CNCc1ccncc1

InChI:

InChI=1/C16H18N2O/c1-2-11-19-16-5-3-14(4-6-16)12-18-13-15-7-9-17-10-8-15/h2-10,18H,1,11-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1713 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -2.18175	SlogP: 3.469	Reactive groups: 0

Topological Properties
Globularity: 0.0706276	Sterimol/B1: 3.77151	Sterimol/B2: 3.88348	Sterimol/B3: 3.98768
Sterimol/B4: 5.05017	Sterimol/L: 17.7216

Surface and Volume Properties
Accessible surface: 545.22	Positive charged surface: 372.355	Negative charged surface: 172.865	Volume: 268.625
Hydrophobic surface: 435.773	Hydrophilic surface: 109.447

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00334371
ASINEX-ZINC04413601