MMsINC Database Search


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MMsINC code: MMs00910382

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O=C1N2C(=Nc3c1ccc(c3)C(=O)N(C)c1ccccc1)CCCCC2

InChI:

InChI=1/C21H21N3O2/c1-23(16-8-4-2-5-9-16)20(25)15-11-12-17-18(14-15)22-19-10-6-3-7-13-24(19)21(17)26/h2,4-5,8-9,11-12,14H,3,6-7,10,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.59 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -4.58553	SlogP: 4.023	Reactive groups: 0

Topological Properties
Globularity: 0.0226116	Sterimol/B1: 2.7405	Sterimol/B2: 2.84405	Sterimol/B3: 3.56259
Sterimol/B4: 6.21022	Sterimol/L: 18.5765

Surface and Volume Properties
Accessible surface: 577.466	Positive charged surface: 376.316	Negative charged surface: 201.15	Volume: 332.5
Hydrophobic surface: 504.621	Hydrophilic surface: 72.845

Pharmacophoric Properties
Hydrogen bond donors: 0	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.