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NCID-ZINC01686951

MMsINC code: MMs02319723

Type: Tautomer
Formula: C₁₂H₁₆N₂

SMILES:

N(=C=CCNC(C)C)c1ccccc1

InChI:

InChI=1/C12H16N2/c1-11(2)13-9-6-10-14-12-7-4-3-5-8-12/h3-8,11,13H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9203 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 188.274 g/mol	logS: -2.06452	SlogP: 2.542	Reactive groups: 0

Topological Properties
Globularity: 0.0471367	Sterimol/B1: 2.83683	Sterimol/B2: 3.41436	Sterimol/B3: 3.47238
Sterimol/B4: 4.35094	Sterimol/L: 14.3021

Surface and Volume Properties
Accessible surface: 454.488	Positive charged surface: 297.003	Negative charged surface: 157.486	Volume: 213.75
Hydrophobic surface: 349.655	Hydrophilic surface: 104.833

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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Parent related molecule:

MMs02319722
NCID-ZINC01686951