MMsINC Database Search


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MMsINC code: MMs00285141

Type: Neutral
Formula: C₂₄H₂₉N₂+

SMILES:

[N+]12=C(CC3(N(CC1)c1c(cccc1)C3(C)C)C)C(c1c2cccc1)(C)C

InChI:

InChI=1/C24H29N2/c1-22(2)17-10-6-8-12-19(17)25-14-15-26-20-13-9-7-11-18(20)23(3,4)24(26,5)16-21(22)25/h6-13H,14-16H2,1-5H3/q+1/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.648 kcal/mol

Physical Properties
Molecular Weight: 345.51 g/mol	logS: -4.96468	SlogP: 5.023	Reactive groups: 0

Topological Properties
Globularity: 0.174444	Sterimol/B1: 2.03355	Sterimol/B2: 2.95227	Sterimol/B3: 5.84848
Sterimol/B4: 6.50653	Sterimol/L: 15.3418

Surface and Volume Properties
Accessible surface: 561.705	Positive charged surface: 363.545	Negative charged surface: 198.16	Volume: 368.75
Hydrophobic surface: 482.178	Hydrophilic surface: 79.527

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.