MMsINC Database Search


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MMsINC code: MMs00101379

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

O=C(NN1CCN(CC1)C)c1ccc(cc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.374 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -3.77699	SlogP: 2.2458	Reactive groups: 0

Topological Properties
Globularity: 0.0297266	Sterimol/B1: 3.57626	Sterimol/B2: 3.60677	Sterimol/B3: 3.85435
Sterimol/B4: 4.53267	Sterimol/L: 19.2959

Surface and Volume Properties
Accessible surface: 571.454	Positive charged surface: 385.159	Negative charged surface: 176.827	Volume: 303.625
Hydrophobic surface: 530.008	Hydrophilic surface: 41.446

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00101380
ASINEX-ZINC00259013