MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03571879

Type: Neutral
Formula: C₁₉H₂₀N₄O

SMILES:

O=C(N(Cc1ccncc1)C1CC1)C(C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H20N4O/c1-13(18-21-16-4-2-3-5-17(16)22-18)19(24)23(15-6-7-15)12-14-8-10-20-11-9-14/h2-5,8-11,13,15H,6-7,12H2,1H3,(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.203 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -3.00192	SlogP: 3.519	Reactive groups: 0

Topological Properties
Globularity: 0.16775	Sterimol/B1: 2.28528	Sterimol/B2: 3.10579	Sterimol/B3: 6.98432
Sterimol/B4: 7.80419	Sterimol/L: 14.1663

Surface and Volume Properties
Accessible surface: 556.645	Positive charged surface: 363.351	Negative charged surface: 193.294	Volume: 318.625
Hydrophobic surface: 436.694	Hydrophilic surface: 119.951

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.