MMsINC Database Search


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MMsINC code: MMs00472812

Type: Ionized
Formula: C₂₁H₂₆N₃O+

SMILES:

O=C(N1CC[NH+](CC1)Cc1ccccc1)C1NCc2c(C1)cccc2

InChI:

InChI=1/C21H25N3O/c25-21(20-14-18-8-4-5-9-19(18)15-22-20)24-12-10-23(11-13-24)16-17-6-2-1-3-7-17/h1-9,20,22H,10-16H2/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7586 kcal/mol

Physical Properties
Molecular Weight: 336.459 g/mol	logS: -3.16607	SlogP: 1.16097	Reactive groups: 0

Topological Properties
Globularity: 0.0719197	Sterimol/B1: 2.711	Sterimol/B2: 3.04937	Sterimol/B3: 4.72031
Sterimol/B4: 7.35598	Sterimol/L: 17.2657

Surface and Volume Properties
Accessible surface: 624.529	Positive charged surface: 427.934	Negative charged surface: 196.596	Volume: 351.875
Hydrophobic surface: 542.062	Hydrophilic surface: 82.467

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00472811
AURORAFEINCHEMIE-ZINC05205366