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MMsINC code: MMs00417811

Type: Neutral
Formula: C₂₂H₂₉N₃O

SMILES:

O=C(NC(c1ccccc1)c1ccccc1)C(N1CCN(CC1)CC)C

InChI:

InChI=1/C22H29N3O/c1-3-24-14-16-25(17-15-24)18(2)22(26)23-21(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,18,21H,3,14-17H2,1-2H3,(H,23,26)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.111 kcal/mol

Physical Properties
Molecular Weight: 351.494 g/mol	logS: -3.89795	SlogP: 3.0137	Reactive groups: 0

Topological Properties
Globularity: 0.123193	Sterimol/B1: 2.48893	Sterimol/B2: 4.62445	Sterimol/B3: 5.85186
Sterimol/B4: 6.7297	Sterimol/L: 17.1939

Surface and Volume Properties
Accessible surface: 649.08	Positive charged surface: 443.827	Negative charged surface: 205.254	Volume: 371.25
Hydrophobic surface: 585.762	Hydrophilic surface: 63.318

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00417812
ASINEX-ZINC04968730