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MMsINC code: MMs00740135

Type: Neutral
Formula: C₁₆H₂₂N₄O₂

SMILES:

O=C(NC(C)c1ccccc1)C(=O)NNC=1CCN(CC=1)C

InChI:

InChI=1/C16H22N4O2/c1-12(13-6-4-3-5-7-13)17-15(21)16(22)19-18-14-8-10-20(2)11-9-14/h3-8,12,18H,9-11H2,1-2H3,(H,17,21)(H,19,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6566 kcal/mol

Physical Properties
Molecular Weight: 302.378 g/mol	logS: -2.2281	SlogP: 0.7995	Reactive groups: 0

Topological Properties
Globularity: 0.0324821	Sterimol/B1: 2.1865	Sterimol/B2: 2.20592	Sterimol/B3: 5.18285
Sterimol/B4: 5.65268	Sterimol/L: 19.2929

Surface and Volume Properties
Accessible surface: 590.668	Positive charged surface: 398.775	Negative charged surface: 191.893	Volume: 301.75
Hydrophobic surface: 436.975	Hydrophilic surface: 153.693

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

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

MMs00740136
CHEMBRIDGE-ZINC02905151