MMsINC Database Search


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MMsINC code: MMs00179572

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O(CC)c1ccc(cc1)C1n2nc(cc2-c2cc(ccc2N1)C)C

InChI:

InChI=1/C20H21N3O/c1-4-24-16-8-6-15(7-9-16)20-21-18-10-5-13(2)11-17(18)19-12-14(3)22-23(19)20/h5-12,20-21H,4H2,1-3H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.313 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -4.86894	SlogP: 4.63354	Reactive groups: 0

Topological Properties
Globularity: 0.194019	Sterimol/B1: 2.77133	Sterimol/B2: 5.2667	Sterimol/B3: 5.9017
Sterimol/B4: 7.3106	Sterimol/L: 14.1316

Surface and Volume Properties
Accessible surface: 599.6	Positive charged surface: 386.7	Negative charged surface: 212.9	Volume: 323.5
Hydrophobic surface: 524.79	Hydrophilic surface: 74.81

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.