MMsINC Database Search


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MMsINC code: MMs01432987

Type: Neutral
Formula: C₁₉H₂₆N₄O₃

SMILES:

O=C1NC(=O)N(CCCC)C(N)=C1N(C(=O)CCc1ccccc1)CC

InChI:

InChI=1/C19H26N4O3/c1-3-5-13-23-17(20)16(18(25)21-19(23)26)22(4-2)15(24)12-11-14-9-7-6-8-10-14/h6-10H,3-5,11-13,20H2,1-2H3,(H,21,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.133 kcal/mol

Physical Properties
Molecular Weight: 358.442 g/mol	logS: -3.56801	SlogP: 1.94737	Reactive groups: 0

Topological Properties
Globularity: 0.0728436	Sterimol/B1: 2.14512	Sterimol/B2: 3.34581	Sterimol/B3: 4.35224
Sterimol/B4: 8.00698	Sterimol/L: 18.3167

Surface and Volume Properties
Accessible surface: 640.793	Positive charged surface: 416.44	Negative charged surface: 224.354	Volume: 352.125
Hydrophobic surface: 442.782	Hydrophilic surface: 198.011

Pharmacophoric Properties
Hydrogen bond donors: 2	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.