MMsINC Database Search


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MMsINC code: MMs01799818

Type: Neutral
Formula: C₂₀H₂₃N₂O+

SMILES:

OC1(N2C(=[N+](C1)c1cc(ccc1)C)CCCC2)c1ccccc1

InChI:

InChI=1/C20H23N2O/c1-16-8-7-11-18(14-16)21-15-20(23,17-9-3-2-4-10-17)22-13-6-5-12-19(21)22/h2-4,7-11,14,23H,5-6,12-13,15H2,1H3/q+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9791 kcal/mol

Physical Properties
Molecular Weight: 307.417 g/mol	logS: -4.12375	SlogP: 3.69382	Reactive groups: 0

Topological Properties
Globularity: 0.223348	Sterimol/B1: 3.3711	Sterimol/B2: 3.90257	Sterimol/B3: 5.66451
Sterimol/B4: 6.73392	Sterimol/L: 14.3276

Surface and Volume Properties
Accessible surface: 549.998	Positive charged surface: 368.702	Negative charged surface: 181.296	Volume: 319.375
Hydrophobic surface: 505.922	Hydrophilic surface: 44.076

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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: no related molecules available.