MMsINC Database Search


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

MMsINC code: MMs00291113

Type: Neutral
Formula: C₂₀H₂₅N₃O

SMILES:

O=NN1C2CCCc3c2n(CC1)c1c3cc(cc1)C1CCCCC1

InChI:

InChI=1/C20H25N3O/c24-21-23-12-11-22-18-10-9-15(14-5-2-1-3-6-14)13-17(18)16-7-4-8-19(23)20(16)22/h9-10,13-14,19H,1-8,11-12H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.173 kcal/mol

Physical Properties
Molecular Weight: 323.44 g/mol	logS: -5.57979	SlogP: 5.42527	Reactive groups: 0

Topological Properties
Globularity: 0.05922	Sterimol/B1: 3.24023	Sterimol/B2: 3.68278	Sterimol/B3: 3.69154
Sterimol/B4: 6.54034	Sterimol/L: 16.7902

Surface and Volume Properties
Accessible surface: 561.612	Positive charged surface: 398.648	Negative charged surface: 157.429	Volume: 322.375
Hydrophobic surface: 556.464	Hydrophilic surface: 5.1479999999999

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.