MMsINC Database Search


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MMsINC code: MMs02304223

Type: Neutral
Formula: C₁₈H₂₃N₃O

SMILES:

O=C(Nc1cc(ccc1)C)NCCN(Cc1ccccc1)C

InChI:

InChI=1/C18H23N3O/c1-15-7-6-10-17(13-15)20-18(22)19-11-12-21(2)14-16-8-4-3-5-9-16/h3-10,13H,11-12,14H2,1-2H3,(H2,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2749 kcal/mol

Physical Properties
Molecular Weight: 297.402 g/mol	logS: -3.5679	SlogP: 3.51492	Reactive groups: 0

Topological Properties
Globularity: 0.0369561	Sterimol/B1: 1.9799	Sterimol/B2: 3.18083	Sterimol/B3: 3.74288
Sterimol/B4: 6.79324	Sterimol/L: 19.0628

Surface and Volume Properties
Accessible surface: 597.16	Positive charged surface: 409.576	Negative charged surface: 187.584	Volume: 311.375
Hydrophobic surface: 523.344	Hydrophilic surface: 73.816

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02304224
NCID-ZINC01668123