MMsINC Database Search


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MMsINC code: MMs01155251

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O(C)c1cc(ccc1)C(CC(=O)NC(C)C)c1n2c(nc1)C=C(C=C2)C

InChI:

InChI=1/C21H25N3O2/c1-14(2)23-21(25)12-18(16-6-5-7-17(11-16)26-4)19-13-22-20-10-15(3)8-9-24(19)20/h5-11,13-14,18H,12H2,1-4H3,(H,23,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7489 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -3.53582	SlogP: 3.8259	Reactive groups: 0

Topological Properties
Globularity: 0.119304	Sterimol/B1: 3.06363	Sterimol/B2: 4.32917	Sterimol/B3: 5.39312
Sterimol/B4: 8.39901	Sterimol/L: 16.7293

Surface and Volume Properties
Accessible surface: 643.26	Positive charged surface: 443.976	Negative charged surface: 199.284	Volume: 357.625
Hydrophobic surface: 541.654	Hydrophilic surface: 101.606

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.