MMsINC Database Search


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MMsINC code: MMs01177104

Type: Neutral
Formula: C₂₁H₂₅N₅O

SMILES:

O=C(N(Cc1c(n(nc1C)C)C)Cc1nc([nH]c1)-c1ccccc1)C1CC1

InChI:

InChI=1/C21H25N5O/c1-14-19(15(2)25(3)24-14)13-26(21(27)17-9-10-17)12-18-11-22-20(23-18)16-7-5-4-6-8-16/h4-8,11,17H,9-10,12-13H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6588 kcal/mol

Physical Properties
Molecular Weight: 363.465 g/mol	logS: -3.90141	SlogP: 4.25784	Reactive groups: 0

Topological Properties
Globularity: 0.103825	Sterimol/B1: 2.57031	Sterimol/B2: 5.43857	Sterimol/B3: 5.61204
Sterimol/B4: 6.80211	Sterimol/L: 16.0673

Surface and Volume Properties
Accessible surface: 635.248	Positive charged surface: 414.851	Negative charged surface: 220.398	Volume: 367.375
Hydrophobic surface: 501.612	Hydrophilic surface: 133.636

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