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MMsINC code: MMs01222173

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

Oc1c2ncccc2ccc1C(N1CCCCC1)c1ncccc1

InChI:

InChI=1/C20H21N3O/c24-20-16(10-9-15-7-6-12-22-18(15)20)19(17-8-2-3-11-21-17)23-13-4-1-5-14-23/h2-3,6-12,19,24H,1,4-5,13-14H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.499 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -2.89975	SlogP: 4.0062	Reactive groups: 0

Topological Properties
Globularity: 0.15412	Sterimol/B1: 2.51797	Sterimol/B2: 3.92458	Sterimol/B3: 4.21837
Sterimol/B4: 9.541	Sterimol/L: 14.5865

Surface and Volume Properties
Accessible surface: 556.721	Positive charged surface: 401.105	Negative charged surface: 150.081	Volume: 314.125
Hydrophobic surface: 505.62	Hydrophilic surface: 51.101

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

MMs01222174
ENAMINE-ZINC00038252