MMsINC Database Search


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MMsINC code: MMs01183820

Type: Neutral
Formula: C₁₉H₂₃N₅O

SMILES:

O=C(N(Cc1[nH]ccn1)CCCc1ccccc1)c1nn(C)c(c1)C

InChI:

InChI=1/C19H23N5O/c1-15-13-17(22-23(15)2)19(25)24(14-18-20-10-11-21-18)12-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5611 kcal/mol

Physical Properties
Molecular Weight: 337.427 g/mol	logS: -2.45646	SlogP: 3.35239	Reactive groups: 0

Topological Properties
Globularity: 0.102604	Sterimol/B1: 2.00025	Sterimol/B2: 3.55444	Sterimol/B3: 4.13235
Sterimol/B4: 10.7763	Sterimol/L: 16.3727

Surface and Volume Properties
Accessible surface: 611.613	Positive charged surface: 413.671	Negative charged surface: 197.942	Volume: 340.375
Hydrophobic surface: 501.896	Hydrophilic surface: 109.717

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.