MMsINC Database Search


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MMsINC code: MMs01195567

Type: Neutral
Formula: C₂₀H₂₇N₅O

SMILES:

O=C(N(Cc1n(nc(c1)C)C)CCc1c2c([nH]c1)cccc2)CN(C)C

InChI:

InChI=1/C20H27N5O/c1-15-11-17(24(4)22-15)13-25(20(26)14-23(2)3)10-9-16-12-21-19-8-6-5-7-18(16)19/h5-8,11-12,21H,9-10,13-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6597 kcal/mol

Physical Properties
Molecular Weight: 353.47 g/mol	logS: -2.23854	SlogP: 2.96829	Reactive groups: 0

Topological Properties
Globularity: 0.0588153	Sterimol/B1: 2.15483	Sterimol/B2: 2.37866	Sterimol/B3: 4.25738
Sterimol/B4: 9.97853	Sterimol/L: 16.147

Surface and Volume Properties
Accessible surface: 624.383	Positive charged surface: 451.856	Negative charged surface: 168.585	Volume: 366
Hydrophobic surface: 525.139	Hydrophilic surface: 99.244

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.