MMsINC Database Search


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MMsINC code: MMs02615465

Type: Neutral
Formula: C₁₆H₂₀N₄O₂

SMILES:

O=C(N1CCN(CC1)C(=O)NCC)c1cc2[nH]ccc2cc1

InChI:

InChI=1/C16H20N4O2/c1-2-17-16(22)20-9-7-19(8-10-20)15(21)13-4-3-12-5-6-18-14(12)11-13/h3-6,11,18H,2,7-10H2,1H3,(H,17,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7699 kcal/mol

Physical Properties
Molecular Weight: 300.362 g/mol	logS: -2.09877	SlogP: 1.6552	Reactive groups: 0

Topological Properties
Globularity: 0.0448317	Sterimol/B1: 3.11125	Sterimol/B2: 3.49258	Sterimol/B3: 3.90723
Sterimol/B4: 4.9424	Sterimol/L: 17.6998

Surface and Volume Properties
Accessible surface: 549.879	Positive charged surface: 373.815	Negative charged surface: 170.189	Volume: 289.375
Hydrophobic surface: 401.924	Hydrophilic surface: 147.955

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