MMsINC Database Search


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MMsINC code: MMs00017777

Type: Neutral
Formula: C₂₁H₂₁N₃O

SMILES:

O1C2=C\C(=N\CC)\c3c(C2=Nc2cc(C)c(NCC)cc12)cccc3

InChI:

InChI=1/C21H21N3O/c1-4-22-16-11-19-18(10-13(16)3)24-21-15-9-7-6-8-14(15)17(23-5-2)12-20(21)25-19/h6-12,22H,4-5H2,1-3H3/b23-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.725 kcal/mol

Physical Properties
Molecular Weight: 331.419 g/mol	logS: -5.85909	SlogP: 4.64652	Reactive groups: 0

Topological Properties
Globularity: 0.014503	Sterimol/B1: 2.80341	Sterimol/B2: 3.12911	Sterimol/B3: 4.09576
Sterimol/B4: 8.24128	Sterimol/L: 16.1705

Surface and Volume Properties
Accessible surface: 621.644	Positive charged surface: 421.617	Negative charged surface: 200.027	Volume: 333.125
Hydrophobic surface: 541.109	Hydrophilic surface: 80.535

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.