MMsINC Database Search


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MMsINC code: MMs00209004

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=193.288 kcal/mol

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

Topological Properties
Globularity: 0.0404012	Sterimol/B1: 3.04469	Sterimol/B2: 3.61717	Sterimol/B3: 4.25328
Sterimol/B4: 8.96918	Sterimol/L: 16.4758

Surface and Volume Properties
Accessible surface: 642.129	Positive charged surface: 462.6	Negative charged surface: 179.529	Volume: 357.5
Hydrophobic surface: 612.834	Hydrophilic surface: 29.295

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.