MMsINC Database Search


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MMsINC code: MMs02307319

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

O=C(Nc1cc(ccc1)-c1ccccc1)N1CCN(CC1)C

InChI:

InChI=1/C18H21N3O/c1-20-10-12-21(13-11-20)18(22)19-17-9-5-8-16(14-17)15-6-3-2-4-7-15/h2-9,14H,10-13H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2343 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -3.79531	SlogP: 3.1329	Reactive groups: 0

Topological Properties
Globularity: 0.025338	Sterimol/B1: 2.74249	Sterimol/B2: 3.50722	Sterimol/B3: 4.06456
Sterimol/B4: 6.95966	Sterimol/L: 17.8066

Surface and Volume Properties
Accessible surface: 569.32	Positive charged surface: 381.464	Negative charged surface: 175.364	Volume: 302.375
Hydrophobic surface: 531.546	Hydrophilic surface: 37.774

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02307320
NCID-ZINC01671321