MMsINC Database Search


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

MMsINC code: MMs01004895

Type: Neutral
Formula: C₁₈H₂₃N₃O

SMILES:

O=C(N1C(CCCC1C)C)c1[nH]nc(c1)-c1ccc(cc1)C

InChI:

InChI=1/C18H23N3O/c1-12-7-9-15(10-8-12)16-11-17(20-19-16)18(22)21-13(2)5-4-6-14(21)3/h7-11,13-14H,4-6H2,1-3H3,(H,19,20)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5421 kcal/mol

Physical Properties
Molecular Weight: 297.402 g/mol	logS: -4.29165	SlogP: 3.78822	Reactive groups: 0

Topological Properties
Globularity: 0.048323	Sterimol/B1: 3.24828	Sterimol/B2: 3.95447	Sterimol/B3: 4.3147
Sterimol/B4: 4.65565	Sterimol/L: 16.7488

Surface and Volume Properties
Accessible surface: 546.17	Positive charged surface: 349.65	Negative charged surface: 196.52	Volume: 306.125
Hydrophobic surface: 450.298	Hydrophilic surface: 95.872

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.