MMsINC Database Search


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MMsINC code: MMs02236780

Type: Neutral
Formula: C₂₀H₂₁N₂O+

SMILES:

O(C)c1cc2c3c(n(c2cc1)C)c(c1c(c[n+](cc1)C)c3C)C

InChI:

InChI=1/C20H21N2O/c1-12-17-11-21(3)9-8-15(17)13(2)20-19(12)16-10-14(23-5)6-7-18(16)22(20)4/h6-11H,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.206 kcal/mol

Physical Properties
Molecular Weight: 305.401 g/mol	logS: -4.5896	SlogP: 4.65304	Reactive groups: 0

Topological Properties
Globularity: 0.0132495	Sterimol/B1: 2.21538	Sterimol/B2: 2.50329	Sterimol/B3: 2.52443
Sterimol/B4: 7.7328	Sterimol/L: 16.1126

Surface and Volume Properties
Accessible surface: 546.509	Positive charged surface: 394.664	Negative charged surface: 128.341	Volume: 313.125
Hydrophobic surface: 482.419	Hydrophilic surface: 64.09

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