MMsINC Database Search


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MMsINC code: MMs00818340

Type: Neutral
Formula: C₂₂H₂₉N₃

SMILES:

N(C)(C)c1ccc(cc1)\C=C\CN1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C22H29N3/c1-23(2)22-12-10-20(11-13-22)9-6-14-24-15-17-25(18-16-24)19-21-7-4-3-5-8-21/h3-13H,14-19H2,1-2H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.47 kcal/mol

Physical Properties
Molecular Weight: 335.495 g/mol	logS: -3.50419	SlogP: 3.85	Reactive groups: 0

Topological Properties
Globularity: 0.0316427	Sterimol/B1: 3.12079	Sterimol/B2: 4.06827	Sterimol/B3: 4.92911
Sterimol/B4: 5.93526	Sterimol/L: 19.8565

Surface and Volume Properties
Accessible surface: 662.229	Positive charged surface: 492.36	Negative charged surface: 169.869	Volume: 368.75
Hydrophobic surface: 636.6	Hydrophilic surface: 25.629

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules

MMs00818341
CHEMBRIDGE-ZINC04981016