MMsINC Database Search


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MMsINC code: MMs00209006

Type: Neutral
Formula: C₂₁H₂₆N₄O

SMILES:

O1CCCC1CNc1n2C=C(C=Cc2nc1-c1ccc(N(C)C)cc1)C

InChI:

InChI=1/C21H26N4O/c1-15-6-11-19-23-20(16-7-9-17(10-8-16)24(2)3)21(25(19)14-15)22-13-18-5-4-12-26-18/h6-11,14,18,22H,4-5,12-13H2,1-3H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=189.528 kcal/mol

Physical Properties
Molecular Weight: 350.466 g/mol	logS: -3.758	SlogP: 4.0946	Reactive groups: 0

Topological Properties
Globularity: 0.0300943	Sterimol/B1: 3.05251	Sterimol/B2: 3.23428	Sterimol/B3: 4.16669
Sterimol/B4: 8.98683	Sterimol/L: 16.5208

Surface and Volume Properties
Accessible surface: 645.553	Positive charged surface: 466.23	Negative charged surface: 179.323	Volume: 355.625
Hydrophobic surface: 617.607	Hydrophilic surface: 27.946

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.