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MMsINC code: MMs03086951

Type: Neutral
Formula: C₂₁H₂₁N₃O

SMILES:

O=C(Nc1c2CCN(c2nc2c1cccc2)c1ccccc1)CCC

InChI:

InChI=1/C21H21N3O/c1-2-8-19(25)23-20-16-11-6-7-12-18(16)22-21-17(20)13-14-24(21)15-9-4-3-5-10-15/h3-7,9-12H,2,8,13-14H2,1H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3585 kcal/mol

Physical Properties
Molecular Weight: 331.419 g/mol	logS: -5.14626	SlogP: 4.66757	Reactive groups: 0

Topological Properties
Globularity: 0.033816	Sterimol/B1: 2.73118	Sterimol/B2: 2.92232	Sterimol/B3: 3.76843
Sterimol/B4: 8.98578	Sterimol/L: 17.3169

Surface and Volume Properties
Accessible surface: 602.802	Positive charged surface: 384.238	Negative charged surface: 213.548	Volume: 333.125
Hydrophobic surface: 515.151	Hydrophilic surface: 87.651

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.