MMsINC Database Search


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MMsINC code: MMs01142562

Type: Neutral
Formula: C₂₃H₃₁N₅O

SMILES:

O=C(Nc1ccccc1CC)N1Cc2c(nc(nc2N2CCC(CC2)C)C)CC1

InChI:

InChI=1/C23H31N5O/c1-4-18-7-5-6-8-20(18)26-23(29)28-14-11-21-19(15-28)22(25-17(3)24-21)27-12-9-16(2)10-13-27/h5-8,16H,4,9-15H2,1-3H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4625 kcal/mol

Physical Properties
Molecular Weight: 393.535 g/mol	logS: -4.50577	SlogP: 4.44026	Reactive groups: 0

Topological Properties
Globularity: 0.0624455	Sterimol/B1: 2.73117	Sterimol/B2: 4.46054	Sterimol/B3: 5.59161
Sterimol/B4: 7.0232	Sterimol/L: 16.9407

Surface and Volume Properties
Accessible surface: 692.735	Positive charged surface: 503.658	Negative charged surface: 189.077	Volume: 400.125
Hydrophobic surface: 591.563	Hydrophilic surface: 101.172

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.