MMsINC Database Search


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MMsINC code: MMs00209014

Type: Neutral
Formula: C₂₁H₂₆N₄O

SMILES:

O1CCCC1CNc1n2c(nc1-c1ccc(N(C)C)cc1)C=C(C=C2)C

InChI:

InChI=1/C21H26N4O/c1-15-10-11-25-19(13-15)23-20(16-6-8-17(9-7-16)24(2)3)21(25)22-14-18-5-4-12-26-18/h6-11,13,18,22H,4-5,12,14H2,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=193.615 kcal/mol

Physical Properties
Molecular Weight: 350.466 g/mol	logS: -4.07145	SlogP: 4.0946	Reactive groups: 0

Topological Properties
Globularity: 0.0420569	Sterimol/B1: 2.11513	Sterimol/B2: 3.07157	Sterimol/B3: 3.57664
Sterimol/B4: 11.4322	Sterimol/L: 16.3412

Surface and Volume Properties
Accessible surface: 646.263	Positive charged surface: 466.827	Negative charged surface: 179.436	Volume: 358.25
Hydrophobic surface: 615.783	Hydrophilic surface: 30.48

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.