MMsINC Database Search


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MMsINC code: MMs02652985

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(NCc1cc(C)c(cc1)C)c1ccc(N)cc1

InChI:

InChI=1/C16H18N2O/c1-11-3-4-13(9-12(11)2)10-18-16(19)14-5-7-15(17)8-6-14/h3-9H,10,17H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2753 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -3.96763	SlogP: 3.08204	Reactive groups: 0

Topological Properties
Globularity: 0.0776466	Sterimol/B1: 2.94608	Sterimol/B2: 3.34006	Sterimol/B3: 4.93649
Sterimol/B4: 5.64239	Sterimol/L: 16.2552

Surface and Volume Properties
Accessible surface: 524.316	Positive charged surface: 319.981	Negative charged surface: 204.335	Volume: 264.25
Hydrophobic surface: 415.408	Hydrophilic surface: 108.908

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: no related molecules available.