MMsINC Database Search


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MMsINC code: MMs01184494

Type: Neutral
Formula: C₁₉H₂₈N₄O

SMILES:

O=C(N(Cc1nccn1Cc1ccccc1C)C(C)C)NC(C)C

InChI:

InChI=1/C19H28N4O/c1-14(2)21-19(24)23(15(3)4)13-18-20-10-11-22(18)12-17-9-7-6-8-16(17)5/h6-11,14-15H,12-13H2,1-5H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8524 kcal/mol

Physical Properties
Molecular Weight: 328.46 g/mol	logS: -3.14695	SlogP: 4.10102	Reactive groups: 0

Topological Properties
Globularity: 0.17654	Sterimol/B1: 2.17501	Sterimol/B2: 5.26267	Sterimol/B3: 5.76101
Sterimol/B4: 6.22221	Sterimol/L: 14.8493

Surface and Volume Properties
Accessible surface: 589.92	Positive charged surface: 397.973	Negative charged surface: 191.947	Volume: 346.25
Hydrophobic surface: 468.513	Hydrophilic surface: 121.407

Pharmacophoric Properties
Hydrogen bond donors: 1	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.