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MMsINC code: MMs02891063

Type: Neutral
Formula: C₂₁H₂₁N₃O₃

SMILES:

O1c2cc(ccc2OC1)CN1CCN(CC1)C(=O)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C21H21N3O3/c25-21(18-12-16-3-1-2-4-17(16)22-18)24-9-7-23(8-10-24)13-15-5-6-19-20(11-15)27-14-26-19/h1-6,11-12,22H,7-10,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.588 kcal/mol

Physical Properties
Molecular Weight: 363.417 g/mol	logS: -3.63757	SlogP: 3.121	Reactive groups: 0

Topological Properties
Globularity: 0.0534459	Sterimol/B1: 3.34161	Sterimol/B2: 3.35497	Sterimol/B3: 3.80262
Sterimol/B4: 7.65264	Sterimol/L: 18.0861

Surface and Volume Properties
Accessible surface: 620.845	Positive charged surface: 409.852	Negative charged surface: 205.042	Volume: 345.25
Hydrophobic surface: 508.787	Hydrophilic surface: 112.058

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

MMs02891064
PUBCHEM-ZINC02512151