MMsINC Database Search


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MMsINC code: MMs01203077

Type: Neutral
Formula: C₂₀H₂₅N₃O

SMILES:

O=C(N(CC1CCC=CC1)Cc1nn(C)c(c1)C)c1ccccc1

InChI:

InChI=1/C20H25N3O/c1-16-13-19(21-22(16)2)15-23(14-17-9-5-3-6-10-17)20(24)18-11-7-4-8-12-18/h3-5,7-8,11-13,17H,6,9-10,14-15H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.838 kcal/mol

Physical Properties
Molecular Weight: 323.44 g/mol	logS: -2.99933	SlogP: 4.35282	Reactive groups: 0

Topological Properties
Globularity: 0.119191	Sterimol/B1: 3.58929	Sterimol/B2: 4.44835	Sterimol/B3: 6.16697
Sterimol/B4: 6.59829	Sterimol/L: 14.198

Surface and Volume Properties
Accessible surface: 585.145	Positive charged surface: 397.231	Negative charged surface: 187.915	Volume: 337
Hydrophobic surface: 510.909	Hydrophilic surface: 74.236

Pharmacophoric Properties
Hydrogen bond donors: 0	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.