MMsINC Database Search


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MMsINC code: MMs01149682

Type: Neutral
Formula: C₂₀H₂₇N₅O

SMILES:

O=C(Nc1c(cccc1C)C)N1Cc2c(nc(nc2N(CC)C)C)CC1

InChI:

InChI=1/C20H27N5O/c1-6-24(5)19-16-12-25(11-10-17(16)21-15(4)22-19)20(26)23-18-13(2)8-7-9-14(18)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)=97.6733 kcal/mol

Physical Properties
Molecular Weight: 353.47 g/mol	logS: -3.20886	SlogP: 3.71453	Reactive groups: 0

Topological Properties
Globularity: 0.0770992	Sterimol/B1: 1.969	Sterimol/B2: 3.78948	Sterimol/B3: 4.15807
Sterimol/B4: 8.82531	Sterimol/L: 16.2824

Surface and Volume Properties
Accessible surface: 643.466	Positive charged surface: 460.754	Negative charged surface: 182.712	Volume: 357.875
Hydrophobic surface: 571.977	Hydrophilic surface: 71.489

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.