MMsINC Database Search


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MMsINC code: MMs01012437

Type: Neutral
Formula: C₁₆H₁₈N₄O₂

SMILES:

O=C1N(N=C(n2c1cc1cc(ccc12)C)C)CC(=O)NCC

InChI:

InChI=1/C16H18N4O2/c1-4-17-15(21)9-19-16(22)14-8-12-7-10(2)5-6-13(12)20(14)11(3)18-19/h5-8H,4,9H2,1-3H3,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6727 kcal/mol

Physical Properties
Molecular Weight: 298.346 g/mol	logS: -3.48575	SlogP: 1.72312	Reactive groups: 0

Topological Properties
Globularity: 0.0417382	Sterimol/B1: 2.50369	Sterimol/B2: 3.86256	Sterimol/B3: 4.26273
Sterimol/B4: 5.5562	Sterimol/L: 17.9713

Surface and Volume Properties
Accessible surface: 554.621	Positive charged surface: 347.615	Negative charged surface: 201.567	Volume: 288.125
Hydrophobic surface: 419.085	Hydrophilic surface: 135.536

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: no related molecules available.