MMsINC Database Search


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MMsINC code: MMs03030359

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O=C1N(N(C(=O)C1CCC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H18N2O2/c1-2-9-16-17(21)19(14-10-5-3-6-11-14)20(18(16)22)15-12-7-4-8-13-15/h3-8,10-13,16H,2,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9838 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -4.74631	SlogP: 3.3977	Reactive groups: 0

Topological Properties
Globularity: 0.104065	Sterimol/B1: 2.90046	Sterimol/B2: 4.33031	Sterimol/B3: 5.54784
Sterimol/B4: 5.96223	Sterimol/L: 14.0109

Surface and Volume Properties
Accessible surface: 528.663	Positive charged surface: 317.052	Negative charged surface: 211.61	Volume: 291.625
Hydrophobic surface: 446.194	Hydrophilic surface: 82.469

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03030360
PUBCHEM-ZINC03638172