MMsINC Database Search


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MMsINC code: MMs01165995

Type: Neutral
Formula: C₂₀H₂₇N₅O

SMILES:

O=C(Nc1cccc(C)c1C)N1Cc2c(nc(nc2N(CC)C)C)CC1

InChI:

InChI=1/C20H27N5O/c1-6-24(5)19-16-12-25(11-10-18(16)21-15(4)22-19)20(26)23-17-9-7-8-13(2)14(17)3/h7-9H,6,10-12H2,1-5H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3192 kcal/mol

Physical Properties
Molecular Weight: 353.47 g/mol	logS: -3.52231	SlogP: 3.71453	Reactive groups: 0

Topological Properties
Globularity: 0.112636	Sterimol/B1: 2.13731	Sterimol/B2: 2.20984	Sterimol/B3: 6.50974
Sterimol/B4: 9.00173	Sterimol/L: 16.3654

Surface and Volume Properties
Accessible surface: 635.264	Positive charged surface: 459.183	Negative charged surface: 176.081	Volume: 357
Hydrophobic surface: 556.857	Hydrophilic surface: 78.407

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

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.