MMsINC Database Search


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MMsINC code: MMs03945130

Type: Neutral
Formula: C₂₁H₂₅N₃O

SMILES:

OC(Cn1c2c(c3c1cccc3)cccc2)C[N+]=1N(C)[C-](CC=1C)C

InChI:

InChI=1/C21H25N3O/c1-15-12-16(2)24(22(15)3)14-17(25)13-23-20-10-6-4-8-18(20)19-9-5-7-11-21(19)23/h4-11,17,25H,12-14H2,1-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.441 kcal/mol

Physical Properties
Molecular Weight: 335.451 g/mol	logS: -3.30856	SlogP: 3.69759	Reactive groups: 0

Topological Properties
Globularity: 0.0811149	Sterimol/B1: 2.37896	Sterimol/B2: 4.32153	Sterimol/B3: 4.66814
Sterimol/B4: 7.47711	Sterimol/L: 14.9698

Surface and Volume Properties
Accessible surface: 597.599	Positive charged surface: 371.747	Negative charged surface: 214.094	Volume: 351.75
Hydrophobic surface: 540.437	Hydrophilic surface: 57.162

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 1	Basic groups: 1
Chiral centers: 2

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.