MMsINC Database Search


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MMsINC code: MMs00993117

Type: Neutral
Formula: C₂₃H₃₀N₄O

SMILES:

O=C(NC(CC)C)CCc1c(c2c(nc1C)n(nc2C)-c1ccc(cc1)C)C

InChI:

InChI=1/C23H30N4O/c1-7-15(3)24-21(28)13-12-20-16(4)22-18(6)26-27(23(22)25-17(20)5)19-10-8-14(2)9-11-19/h8-11,15H,7,12-13H2,1-6H3,(H,24,28)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.035 kcal/mol

Physical Properties
Molecular Weight: 378.52 g/mol	logS: -5.88472	SlogP: 4.50145	Reactive groups: 0

Topological Properties
Globularity: 0.0506954	Sterimol/B1: 2.3113	Sterimol/B2: 4.98118	Sterimol/B3: 5.3065
Sterimol/B4: 5.75612	Sterimol/L: 20.2175

Surface and Volume Properties
Accessible surface: 707.763	Positive charged surface: 452.418	Negative charged surface: 249.356	Volume: 397.125
Hydrophobic surface: 617.219	Hydrophilic surface: 90.544

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.