MMsINC Database Search


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MMsINC code: MMs01183789

Type: Neutral
Formula: C₂₀H₂₅N₅O

SMILES:

O=C(N(Cc1[nH]ccn1)C(CCc1ccccc1)C)c1nn(C)c(c1)C

InChI:

InChI=1/C20H25N5O/c1-15(9-10-17-7-5-4-6-8-17)25(14-19-21-11-12-22-19)20(26)18-13-16(2)24(3)23-18/h4-8,11-13,15H,9-10,14H2,1-3H3,(H,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9987 kcal/mol

Physical Properties
Molecular Weight: 351.454 g/mol	logS: -2.78367	SlogP: 3.74089	Reactive groups: 0

Topological Properties
Globularity: 0.153813	Sterimol/B1: 2.20922	Sterimol/B2: 3.59939	Sterimol/B3: 5.25561
Sterimol/B4: 9.68562	Sterimol/L: 15.7867

Surface and Volume Properties
Accessible surface: 621.765	Positive charged surface: 421.485	Negative charged surface: 200.279	Volume: 357.75
Hydrophobic surface: 523.584	Hydrophilic surface: 98.181

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.