MMsINC Database Search


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MMsINC code: MMs01745009

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O(C)c1cccc(-c2nc(N3CCCCC3C)c3c(n2)cccc3)c1O

InChI:

InChI=1/C21H23N3O2/c1-14-8-5-6-13-24(14)21-15-9-3-4-11-17(15)22-20(23-21)16-10-7-12-18(26-2)19(16)25/h3-4,7,9-12,14,25H,5-6,8,13H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.441 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -5.82854	SlogP: 4.3898	Reactive groups: 0

Topological Properties
Globularity: 0.0832779	Sterimol/B1: 2.35331	Sterimol/B2: 4.60851	Sterimol/B3: 6.18884
Sterimol/B4: 7.50474	Sterimol/L: 16.0618

Surface and Volume Properties
Accessible surface: 602.698	Positive charged surface: 421.042	Negative charged surface: 174.517	Volume: 345.125
Hydrophobic surface: 519.7	Hydrophilic surface: 82.998

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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.