MMsINC Database Search


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MMsINC code: MMs00108115

Type: Neutral
Formula: C₂₂H₂₉N₃

SMILES:

n1cc(ccc1)CN1CCN(CC1)C1CCC(CC1)c1ccccc1

InChI:

InChI=1/C22H29N3/c1-2-6-20(7-3-1)21-8-10-22(11-9-21)25-15-13-24(14-16-25)18-19-5-4-12-23-17-19/h1-7,12,17,21-22H,8-11,13-16,18H2/t21-,22-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.435 kcal/mol

Physical Properties
Molecular Weight: 335.495 g/mol	logS: -3.01822	SlogP: 4.192	Reactive groups: 0

Topological Properties
Globularity: 0.0572044	Sterimol/B1: 3.34902	Sterimol/B2: 3.63083	Sterimol/B3: 4.14844
Sterimol/B4: 5.15089	Sterimol/L: 19.528

Surface and Volume Properties
Accessible surface: 633.635	Positive charged surface: 474.145	Negative charged surface: 159.49	Volume: 358
Hydrophobic surface: 608.821	Hydrophilic surface: 24.814

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules

MMs00108117
ASINEX-ZINC00283626